1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide

C113H121F12N13O18S4 — CID 160618676

IUPAC1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide
SMILESCCS(=O)(=O)c1ccc(C(CO)C(=O)Nc2ccc3c(c2)nc(C(=O)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@@H](O)C2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@H](O)C2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)C(=O)Nc2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C29H26F3N3O5S.C28H31F3N4O5S.2C28H32F3N3O4S/c1-2-41(39,40)22-12-5-17(6-13-22)23(16-36)28(38)33-20-9-14-25-24(15-20)34-27(35(25)21-10-11-21)26(37)18-3-7-19(8-4-18)29(30,31)32;1-2-41(39,40)21-8-3-17(4-9-21)22(16-36)26(37)32-19-5-10-24-23(15-19)33-25(35(24)20-6-7-20)27(38)34-13-11-18(12-14-34)28(29,30)31;2*1-2-39(37,38)22-12-3-17(4-13-22)16-32-27(36)19-7-14-24-23(15-19)33-26(34(24)21-10-11-21)25(35)18-5-8-20(9-6-18)28(29,30)31/h3-9,12-15,21,23,36H,2,10-11,16H2,1H3,(H,33,38);3-5,8-10,15,18,20,22,36H,2,6-7,11-14,16H2,1H3,(H,32,37);2*3-4,7,12-15,18,20-21,25,35H,2,5-6,8-11,16H2,1H3,(H,32,36)/t;22-;2*18?,20?,25-/m.010/s1
InChIKeyRGKQLUJWOUKKKM-HHONZWDDSA-N
MW2305.53 g/mol
LogP20.42
Rot. Bonds33

About 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide (PubChem CID 160618676) has the molecular formula C113H121F12N13O18S4 and a molecular weight of 2305.53 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide
PubChem CID160618676
Molecular FormulaC113H121F12N13O18S4
Molecular Weight2305.53 g/mol
Exact Mass2303.76
IUPAC Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide
SMILESCCS(=O)(=O)c1ccc(C(CO)C(=O)Nc2ccc3c(c2)nc(C(=O)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@@H](O)C2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@H](O)C2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)C(=O)Nc2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C29H26F3N3O5S.C28H31F3N4O5S.2C28H32F3N3O4S/c1-2-41(39,40)22-12-5-17(6-13-22)23(16-36)28(38)33-20-9-14-25-24(15-20)34-27(35(25)21-10-11-21)26(37)18-3-7-19(8-4-18)29(30,31)32;1-2-41(39,40)21-8-3-17(4-9-21)22(16-36)26(37)32-19-5-10-24-23(15-19)33-25(35(24)20-6-7-20)27(38)34-13-11-18(12-14-34)28(29,30)31;2*1-2-39(37,38)22-12-3-17(4-13-22)16-32-27(36)19-7-14-24-23(15-19)33-26(34(24)21-10-11-21)25(35)18-5-8-20(9-6-18)28(29,30)31/h3-9,12-15,21,23,36H,2,10-11,16H2,1H3,(H,33,38);3-5,8-10,15,18,20,22,36H,2,6-7,11-14,16H2,1H3,(H,32,37);2*3-4,7,12-15,18,20-21,25,35H,2,5-6,8-11,16H2,1H3,(H,32,36)/t;22-;2*18?,20?,25-/m.010/s1
InChIKeyRGKQLUJWOUKKKM-HHONZWDDSA-N
XLogP20.42
TPSA442.54 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002305.53
LogP ≤ 520.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide?
The IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide (CID 160618676) is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide.
What is the SMILES notation for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide?
The canonical SMILES for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide is CCS(=O)(=O)c1ccc(C(CO)C(=O)Nc2ccc3c(c2)nc(C(=O)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@@H](O)C2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@H](O)C2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.CCS(=O)(=O)c1ccc([C@H](CO)C(=O)Nc2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide?
The InChIKey is RGKQLUJWOUKKKM-HHONZWDDSA-N. The full InChI is InChI=1S/C29H26F3N3O5S.C28H31F3N4O5S.2C28H32F3N3O4S/c1-2-41(39,40)22-12-5-17(6-13-22)23(16-36)28(38)33-20-9-14-25-24(15-20)34-27(35(25)21-10-11-21)26(37)18-3-7-19(8-4-18)29(30,31)32;1-2-41(39,40)21-8-3-17(4-9-21)22(16-36)26(37)32-19-5-10-24-23(15-19)33-25(35(24)20-6-7-20)27(38)34-13-11-18(12-14-34)28(29,30)31;2*1-2-39(37,38)22-12-3-17(4-13-22)16-32-27(36)19-7-14-24-23(15-19)33-26(34(24)21-10-11-21)25(35)18-5-8-20(9-6-18)28(29,30)31/h3-9,12-15,21,23,36H,2,10-11,16H2,1H3,(H,33,38);3-5,8-10,15,18,20,22,36H,2,6-7,11-14,16H2,1H3,(H,32,37);2*3-4,7,12-15,18,20-21,25,35H,2,5-6,8-11,16H2,1H3,(H,32,36)/t;22-;2*18?,20?,25-/m.010/s1.
What are the key properties of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide?
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide has a molecular weight of 2305.53 g/mol, XLogP of 20.42, 33 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(R)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)benzoyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide;(2R)-N-[1-cyclopropyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)-3-hydroxypropanamide is sourced from PubChem (CID 160618676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).