cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide

C39H41F4N5O2S — CID 172617973

IUPACcis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(CN[C@@H]2CC(C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@H](C)C(c3ccc(N(C)Sc4ccc5c(c4)nc(C)n5C)cc3)C2)cc1
InChIInChI=1S/C39H41F4N5O2S/c1-23-32(26-8-11-29(12-9-26)48(4)51-31-15-17-37-36(21-31)45-24(2)47(37)3)19-28(44-22-25-6-13-30(50-5)14-7-25)20-33(23)38(49)46-35-16-10-27(18-34(35)40)39(41,42)43/h6-18,21,23,28,32-33,44H,19-20,22H2,1-5H3,(H,46,49)/t23-,28+,32?,33?/m1/s1
InChIKeyQMVNYDLCNPGMQW-JMTYWADTSA-N
MW719.85 g/mol
LogP9.12
Rot. Bonds10

About cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide

cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide (PubChem CID 172617973) has the molecular formula C39H41F4N5O2S and a molecular weight of 719.85 g/mol. Its IUPAC name is cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide
PubChem CID172617973
Molecular FormulaC39H41F4N5O2S
Molecular Weight719.85 g/mol
Exact Mass719.29
IUPAC Namecis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(CN[C@@H]2CC(C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@H](C)C(c3ccc(N(C)Sc4ccc5c(c4)nc(C)n5C)cc3)C2)cc1
InChIInChI=1S/C39H41F4N5O2S/c1-23-32(26-8-11-29(12-9-26)48(4)51-31-15-17-37-36(21-31)45-24(2)47(37)3)19-28(44-22-25-6-13-30(50-5)14-7-25)20-33(23)38(49)46-35-16-10-27(18-34(35)40)39(41,42)43/h6-18,21,23,28,32-33,44H,19-20,22H2,1-5H3,(H,46,49)/t23-,28+,32?,33?/m1/s1
InChIKeyQMVNYDLCNPGMQW-JMTYWADTSA-N
XLogP9.12
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide (CID 172617973) is cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide is COc1ccc(CN[C@@H]2CC(C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@H](C)C(c3ccc(N(C)Sc4ccc5c(c4)nc(C)n5C)cc3)C2)cc1.
What is the InChIKey of cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide?
The InChIKey is QMVNYDLCNPGMQW-JMTYWADTSA-N. The full InChI is InChI=1S/C39H41F4N5O2S/c1-23-32(26-8-11-29(12-9-26)48(4)51-31-15-17-37-36(21-31)45-24(2)47(37)3)19-28(44-22-25-6-13-30(50-5)14-7-25)20-33(23)38(49)46-35-16-10-27(18-34(35)40)39(41,42)43/h6-18,21,23,28,32-33,44H,19-20,22H2,1-5H3,(H,46,49)/t23-,28+,32?,33?/m1/s1.
What are the key properties of cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide?
cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide has a molecular weight of 719.85 g/mol, XLogP of 9.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 172617973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).