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

C28H34F3N3O4S — CID 154584190

IUPAC1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
SMILESCCC(C)n1c(OC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H34F3N3O4S/c1-4-18(3)34-25-15-8-20(26(35)32-17-19-6-13-23(14-7-19)39(36,37)5-2)16-24(25)33-27(34)38-22-11-9-21(10-12-22)28(29,30)31/h6-8,13-16,18,21-22H,4-5,9-12,17H2,1-3H3,(H,32,35)
InChIKeyVRGAOIVTGUSVIV-UHFFFAOYSA-N
MW565.66 g/mol
LogP6.23
Rot. Bonds9

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

1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide (PubChem CID 154584190) has the molecular formula C28H34F3N3O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
PubChem CID154584190
Molecular FormulaC28H34F3N3O4S
Molecular Weight565.66 g/mol
Exact Mass565.22
IUPAC Name1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
SMILESCCC(C)n1c(OC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H34F3N3O4S/c1-4-18(3)34-25-15-8-20(26(35)32-17-19-6-13-23(14-7-19)39(36,37)5-2)16-24(25)33-27(34)38-22-11-9-21(10-12-22)28(29,30)31/h6-8,13-16,18,21-22H,4-5,9-12,17H2,1-3H3,(H,32,35)
InChIKeyVRGAOIVTGUSVIV-UHFFFAOYSA-N
XLogP6.23
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 ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The IUPAC name of 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide (CID 154584190) is 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide is CCC(C)n1c(OC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The InChIKey is VRGAOIVTGUSVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4S/c1-4-18(3)34-25-15-8-20(26(35)32-17-19-6-13-23(14-7-19)39(36,37)5-2)16-24(25)33-27(34)38-22-11-9-21(10-12-22)28(29,30)31/h6-8,13-16,18,21-22H,4-5,9-12,17H2,1-3H3,(H,32,35).
What are the key properties of 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide is sourced from PubChem (CID 154584190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).