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Molecule record

(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C16H15F6N5O

407.32 g/mol

Loading structure

Molecular properties

Formula
C16H15F6N5O
Molar mass
407.32 g·mol−1
Exact mass
407.1181 Da
9
PubChem CID
4369359

Functional groups

Alkane / alkyl carbon
Alkyl halide
Amide
Aromatic ring
Aryl halide
Primary amine
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE
  • 4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
  • 486460-32-6
  • 690-730-1
  • C16H15F6N5O
  • CHEBI:40237
  • DTXCID30120063
  • DTXSID70197572
Show all 24 synonyms
  • Januvia
  • LEZ-763
  • LEZ763
  • MFCD09838015
  • QFP0P1DV7Z
  • RefChem:6227
  • Sitagliptan
  • Sitagliptin
  • Sitagliptin (Metformin,MK-0431)
  • Tesavel
  • Xelevia
  • ZITUVIMET COMPONENT SITAGLIPTIN
  • Zituvio
  • sitagliptina
  • sitagliptine
  • sitagliptinum

Structure identifiers

Canonical SMILES
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
Isomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N
InChI
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
InChIKey
MFFMDFFZMYYVKS-SECBINFHSA-N
PubChem CID
4369359

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record