1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide

C28H32F3N3O4S — CID 126556430

IUPAC1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@@H](O)C2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O4S/c1-2-39(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/h3-4,7,12-15,18,20-21,25,35H,2,5-6,8-11,16H2,1H3,(H,32,36)/t18?,20?,25-/m0/s1
InChIKeyZLOSCQHKYVESOT-WNEJPSKBSA-N
MW563.64 g/mol
LogP5.50
Rot. Bonds8

About 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (PubChem CID 126556430) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
PubChem CID126556430
Molecular FormulaC28H32F3N3O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@@H](O)C2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O4S/c1-2-39(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/h3-4,7,12-15,18,20-21,25,35H,2,5-6,8-11,16H2,1H3,(H,32,36)/t18?,20?,25-/m0/s1
InChIKeyZLOSCQHKYVESOT-WNEJPSKBSA-N
XLogP5.50
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (CID 126556430) is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@@H](O)C2CCC(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?
The InChIKey is ZLOSCQHKYVESOT-WNEJPSKBSA-N. The full InChI is InChI=1S/C28H32F3N3O4S/c1-2-39(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/h3-4,7,12-15,18,20-21,25,35H,2,5-6,8-11,16H2,1H3,(H,32,36)/t18?,20?,25-/m0/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-[(S)-hydroxy-[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 563.64 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 126556430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).