1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide

C25H29F3N4O4S — CID 153454400

IUPAC1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)n2c(CC3CCC(C(F)(F)F)CC3)nc3cc(C(N)=O)ccc32)nc1
InChIInChI=1S/C25H29F3N4O4S/c1-2-37(35,36)18-8-9-19(30-13-18)22(14-33)32-21-10-5-16(24(29)34)12-20(21)31-23(32)11-15-3-6-17(7-4-15)25(26,27)28/h5,8-10,12-13,15,17,22,33H,2-4,6-7,11,14H2,1H3,(H2,29,34)/t15?,17?,22-/m0/s1
InChIKeyCHPWLPQZYNYKCI-DDRXVLGJSA-N
MW538.59 g/mol
LogP3.82
Rot. Bonds8

About 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide

1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (PubChem CID 153454400) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
PubChem CID153454400
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)n2c(CC3CCC(C(F)(F)F)CC3)nc3cc(C(N)=O)ccc32)nc1
InChIInChI=1S/C25H29F3N4O4S/c1-2-37(35,36)18-8-9-19(30-13-18)22(14-33)32-21-10-5-16(24(29)34)12-20(21)31-23(32)11-15-3-6-17(7-4-15)25(26,27)28/h5,8-10,12-13,15,17,22,33H,2-4,6-7,11,14H2,1H3,(H2,29,34)/t15?,17?,22-/m0/s1
InChIKeyCHPWLPQZYNYKCI-DDRXVLGJSA-N
XLogP3.82
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (CID 153454400) is 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)n2c(CC3CCC(C(F)(F)F)CC3)nc3cc(C(N)=O)ccc32)nc1.
What is the InChIKey of 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is CHPWLPQZYNYKCI-DDRXVLGJSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-2-37(35,36)18-8-9-19(30-13-18)22(14-33)32-21-10-5-16(24(29)34)12-20(21)31-23(32)11-15-3-6-17(7-4-15)25(26,27)28/h5,8-10,12-13,15,17,22,33H,2-4,6-7,11,14H2,1H3,(H2,29,34)/t15?,17?,22-/m0/s1.
What are the key properties of 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 153454400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).