1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide

C28H31F3N4O5S — CID 126556431

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H31F3N4O5S/c1-2-41(39,40)21-8-3-17(4-9-21)23(16-36)33-26(37)18-5-10-24-22(15-18)32-25(35(24)20-6-7-20)27(38)34-13-11-19(12-14-34)28(29,30)31/h3-5,8-10,15,19-20,23,36H,2,6-7,11-14,16H2,1H3,(H,33,37)/t23-/m0/s1
InChIKeyIVWIEMWSYMAYPO-QHCPKHFHSA-N
MW592.64 g/mol
LogP4.04
Rot. Bonds8

About 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide (PubChem CID 126556431) has the molecular formula C28H31F3N4O5S and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide
PubChem CID126556431
Molecular FormulaC28H31F3N4O5S
Molecular Weight592.64 g/mol
Exact Mass592.20
IUPAC Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H31F3N4O5S/c1-2-41(39,40)21-8-3-17(4-9-21)23(16-36)33-26(37)18-5-10-24-22(15-18)32-25(35(24)20-6-7-20)27(38)34-13-11-19(12-14-34)28(29,30)31/h3-5,8-10,15,19-20,23,36H,2,6-7,11-14,16H2,1H3,(H,33,37)/t23-/m0/s1
InChIKeyIVWIEMWSYMAYPO-QHCPKHFHSA-N
XLogP4.04
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 54.04
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)piperidine-1-carbonyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide (CID 126556431) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)N2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide?
The InChIKey is IVWIEMWSYMAYPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c1-2-41(39,40)21-8-3-17(4-9-21)23(16-36)33-26(37)18-5-10-24-22(15-18)32-25(35(24)20-6-7-20)27(38)34-13-11-19(12-14-34)28(29,30)31/h3-5,8-10,15,19-20,23,36H,2,6-7,11-14,16H2,1H3,(H,33,37)/t23-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)piperidine-1-carbonyl]benzimidazole-5-carboxamide has a molecular weight of 592.64 g/mol, XLogP of 4.04, 8 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)piperidine-1-carbonyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126556431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).