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

C35H38F4N4O2S — CID 172618367

IUPACcis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide
SMILESC=C(OC)[C@H]1C(C(=O)Nc2ccc(C(F)(F)F)cc2F)C[C@@H](C)CC1c1ccc(N(C)Sc2ccc3c(c2)nc(CC)n3C)cc1
InChIInChI=1S/C35H38F4N4O2S/c1-7-32-40-30-19-25(13-15-31(30)42(32)4)46-43(5)24-11-8-22(9-12-24)26-16-20(2)17-27(33(26)21(3)45-6)34(44)41-29-14-10-23(18-28(29)36)35(37,38)39/h8-15,18-20,26-27,33H,3,7,16-17H2,1-2,4-6H3,(H,41,44)/t20-,26?,27?,33+/m0/s1
InChIKeyLNQXTHRMHVFWFH-MXNOKBMISA-N
MW654.77 g/mol
LogP8.98
Rot. Bonds9

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

cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide (PubChem CID 172618367) has the molecular formula C35H38F4N4O2S and a molecular weight of 654.77 g/mol. Its IUPAC name is cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide
PubChem CID172618367
Molecular FormulaC35H38F4N4O2S
Molecular Weight654.77 g/mol
Exact Mass654.27
IUPAC Namecis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide
SMILESC=C(OC)[C@H]1C(C(=O)Nc2ccc(C(F)(F)F)cc2F)C[C@@H](C)CC1c1ccc(N(C)Sc2ccc3c(c2)nc(CC)n3C)cc1
InChIInChI=1S/C35H38F4N4O2S/c1-7-32-40-30-19-25(13-15-31(30)42(32)4)46-43(5)24-11-8-22(9-12-24)26-16-20(2)17-27(33(26)21(3)45-6)34(44)41-29-14-10-23(18-28(29)36)35(37,38)39/h8-15,18-20,26-27,33H,3,7,16-17H2,1-2,4-6H3,(H,41,44)/t20-,26?,27?,33+/m0/s1
InChIKeyLNQXTHRMHVFWFH-MXNOKBMISA-N
XLogP8.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide (CID 172618367) is cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide is C=C(OC)[C@H]1C(C(=O)Nc2ccc(C(F)(F)F)cc2F)C[C@@H](C)CC1c1ccc(N(C)Sc2ccc3c(c2)nc(CC)n3C)cc1.
What is the InChIKey of cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide?
The InChIKey is LNQXTHRMHVFWFH-MXNOKBMISA-N. The full InChI is InChI=1S/C35H38F4N4O2S/c1-7-32-40-30-19-25(13-15-31(30)42(32)4)46-43(5)24-11-8-22(9-12-24)26-16-20(2)17-27(33(26)21(3)45-6)34(44)41-29-14-10-23(18-28(29)36)35(37,38)39/h8-15,18-20,26-27,33H,3,7,16-17H2,1-2,4-6H3,(H,41,44)/t20-,26?,27?,33+/m0/s1.
What are the key properties of cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide?
cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide has a molecular weight of 654.77 g/mol, XLogP of 8.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 172618367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).