N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide

C28H34F3N3O4S — CID 146403518

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(OC2CCC(C(F)(F)F)CC2)n3CC(C)C)cc1
InChIInChI=1S/C28H34F3N3O4S/c1-4-39(36,37)23-12-5-19(6-13-23)16-32-26(35)20-7-14-25-24(15-20)33-27(34(25)17-18(2)3)38-22-10-8-21(9-11-22)28(29,30)31/h5-7,12-15,18,21-22H,4,8-11,16-17H2,1-3H3,(H,32,35)
InChIKeyWXVSVVARKPKMDN-UHFFFAOYSA-N
MW565.66 g/mol
LogP5.92
Rot. Bonds9

About N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide (PubChem CID 146403518) has the molecular formula C28H34F3N3O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
PubChem CID146403518
Molecular FormulaC28H34F3N3O4S
Molecular Weight565.66 g/mol
Exact Mass565.22
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(OC2CCC(C(F)(F)F)CC2)n3CC(C)C)cc1
InChIInChI=1S/C28H34F3N3O4S/c1-4-39(36,37)23-12-5-19(6-13-23)16-32-26(35)20-7-14-25-24(15-20)33-27(34(25)17-18(2)3)38-22-10-8-21(9-11-22)28(29,30)31/h5-7,12-15,18,21-22H,4,8-11,16-17H2,1-3H3,(H,32,35)
InChIKeyWXVSVVARKPKMDN-UHFFFAOYSA-N
XLogP5.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide (CID 146403518) is N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(OC2CCC(C(F)(F)F)CC2)n3CC(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The InChIKey is WXVSVVARKPKMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4S/c1-4-39(36,37)23-12-5-19(6-13-23)16-32-26(35)20-7-14-25-24(15-20)33-27(34(25)17-18(2)3)38-22-10-8-21(9-11-22)28(29,30)31/h5-7,12-15,18,21-22H,4,8-11,16-17H2,1-3H3,(H,32,35).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylpropyl)-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide is sourced from PubChem (CID 146403518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).