Maraviroc

C29H41F2N5OCAS 376348-65-1513.68 g/mol

Open in Covalent MOL file
NNNNNHOFF
Alkyl halideTertiary amine

Properties

Molecular formula
C29H41F2N5O
Molar mass
513.68 g/mol
Exact mass
513.3279 Da
Melting point
197–198 °C
logP
6.79Crippen estimate
Polar surface area
66.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
8
Stereocentres
R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
376348-65-1
SMILES
Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](N=C(O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey
GSNHKUDZZFZSJB-QYOOZWMWSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-
  • 4,4-Difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
  • UK 427857
  • Celsentri
  • Selzentry
  • 4,4-Difluoro-N[(1S)-3-[(1R,5S)-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

Work with Maraviroc

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(3-Exo)-3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-8-azabicyclo[3.2.1]octane423165-13-351 % similar 4,4-Difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]cyclohexanecarboxamide376348-77-549 % similar 4,4-Difluoro-N-[(1S)-3-oxo-1-phenylpropyl]cyclohexanecarboxamide376348-78-645 % similar (1R,3S,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane423165-07-537 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook