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Molecule record

4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C29H41F2N5O

513.68 g/mol

Loading structure

Molecular properties

Formula
C29H41F2N5O
Molar mass
513.68 g·mol−1
Exact mass
513.3279 Da
11
PubChem CID
3002977

Functional groups

Alkane / alkyl carbon
Alkyl halide
Amide
Aromatic ring
Secondary amine
Tertiary amine

Physical properties

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

Common names and synonyms

  • (3H)maraviroc
  • 2414315-81-2
  • 376348-65-1
  • C29H41F2N5O
  • CHEBI:63608
  • CHEMBL1201187
  • CHEMBL256907
  • CHEMBL584744
Show all 24 synonyms
  • Celsentri
  • Celsentri(TM)
  • DTXSID8048949
  • MD6P741W8A
  • MFCD13188530
  • MVC
  • Maraviroc
  • Maraviroc [INN:BAN:JAN]
  • NCGC00183109-02
  • PRO 140 & Maraviroc
  • RefChem:1050229
  • Selzentry
  • Selzentry(TM)
  • UK-427857
  • UNII-MD6P741W8A
  • maravirocum

Structure identifiers

Canonical SMILES
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
Isomeric SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
InChI
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1
InChIKey
GSNHKUDZZFZSJB-HLMSNRGBSA-N
PubChem CID
3002977

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 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide; 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