1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide

C28H33F3N4O4S — CID 146403476

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(CN2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H33F3N4O4S/c1-2-40(38,39)22-8-3-18(4-9-22)24(17-36)33-27(37)19-5-10-25-23(15-19)32-26(35(25)21-6-7-21)16-34-13-11-20(12-14-34)28(29,30)31/h3-5,8-10,15,20-21,24,36H,2,6-7,11-14,16-17H2,1H3,(H,33,37)/t24-/m0/s1
InChIKeyFVOVWLGXTRRRDP-DEOSSOPVSA-N
MW578.66 g/mol
LogP4.40
Rot. Bonds9

About 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 146403476) has the molecular formula C28H33F3N4O4S and a molecular weight of 578.66 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide
PubChem CID146403476
Molecular FormulaC28H33F3N4O4S
Molecular Weight578.66 g/mol
Exact Mass578.22
IUPAC Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(CN2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H33F3N4O4S/c1-2-40(38,39)22-8-3-18(4-9-22)24(17-36)33-27(37)19-5-10-25-23(15-19)32-26(35(25)21-6-7-21)16-34-13-11-20(12-14-34)28(29,30)31/h3-5,8-10,15,20-21,24,36H,2,6-7,11-14,16-17H2,1H3,(H,33,37)/t24-/m0/s1
InChIKeyFVOVWLGXTRRRDP-DEOSSOPVSA-N
XLogP4.40
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide (CID 146403476) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(CN2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is FVOVWLGXTRRRDP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33F3N4O4S/c1-2-40(38,39)22-8-3-18(4-9-22)24(17-36)33-27(37)19-5-10-25-23(15-19)32-26(35(25)21-6-7-21)16-34-13-11-20(12-14-34)28(29,30)31/h3-5,8-10,15,20-21,24,36H,2,6-7,11-14,16-17H2,1H3,(H,33,37)/t24-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 578.66 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).