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

C28H34F3N3O4S — CID 146403517

IUPAC1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(CC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H34F3N3O4S/c1-3-34-25-14-9-20(16-23(25)32-26(34)15-18-5-10-21(11-6-18)28(29,30)31)27(36)33-24(17-35)19-7-12-22(13-8-19)39(37,38)4-2/h7-9,12-14,16,18,21,24,35H,3-6,10-11,15,17H2,1-2H3,(H,33,36)/t18?,21?,24-/m1/s1
InChIKeyXGCPKYNJGOYJCO-SXKUEDQZSA-N
MW565.66 g/mol
LogP5.22
Rot. Bonds9

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

1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (PubChem CID 146403517) has the molecular formula C28H34F3N3O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
PubChem CID146403517
Molecular FormulaC28H34F3N3O4S
Molecular Weight565.66 g/mol
Exact Mass565.22
IUPAC Name1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(CC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H34F3N3O4S/c1-3-34-25-14-9-20(16-23(25)32-26(34)15-18-5-10-21(11-6-18)28(29,30)31)27(36)33-24(17-35)19-7-12-22(13-8-19)39(37,38)4-2/h7-9,12-14,16,18,21,24,35H,3-6,10-11,15,17H2,1-2H3,(H,33,36)/t18?,21?,24-/m1/s1
InChIKeyXGCPKYNJGOYJCO-SXKUEDQZSA-N
XLogP5.22
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (CID 146403517) is 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is CCn1c(CC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is XGCPKYNJGOYJCO-SXKUEDQZSA-N. The full InChI is InChI=1S/C28H34F3N3O4S/c1-3-34-25-14-9-20(16-23(25)32-26(34)15-18-5-10-21(11-6-18)28(29,30)31)27(36)33-24(17-35)19-7-12-22(13-8-19)39(37,38)4-2/h7-9,12-14,16,18,21,24,35H,3-6,10-11,15,17H2,1-2H3,(H,33,36)/t18?,21?,24-/m1/s1.
What are the key properties of 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).