1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide

C27H32F3N3O5S — CID 154584194

IUPAC1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(CC2CCC(C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C27H32F3N3O5S/c1-3-33-23-11-8-19(14-21(23)31-25(33)13-17-5-12-24(38-16-17)27(28,29)30)26(35)32-22(15-34)18-6-9-20(10-7-18)39(36,37)4-2/h6-11,14,17,22,24,34H,3-5,12-13,15-16H2,1-2H3,(H,32,35)/t17?,22-,24?/m0/s1
InChIKeyKHARPYQIWAXVPP-NZAVSEOKSA-N
MW567.63 g/mol
LogP4.21
Rot. Bonds9

About 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide

1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 154584194) has the molecular formula C27H32F3N3O5S and a molecular weight of 567.63 g/mol. Its IUPAC name is 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
PubChem CID154584194
Molecular FormulaC27H32F3N3O5S
Molecular Weight567.63 g/mol
Exact Mass567.20
IUPAC Name1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(CC2CCC(C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C27H32F3N3O5S/c1-3-33-23-11-8-19(14-21(23)31-25(33)13-17-5-12-24(38-16-17)27(28,29)30)26(35)32-22(15-34)18-6-9-20(10-7-18)39(36,37)4-2/h6-11,14,17,22,24,34H,3-5,12-13,15-16H2,1-2H3,(H,32,35)/t17?,22-,24?/m0/s1
InChIKeyKHARPYQIWAXVPP-NZAVSEOKSA-N
XLogP4.21
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide (CID 154584194) is 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide is CCn1c(CC2CCC(C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is KHARPYQIWAXVPP-NZAVSEOKSA-N. The full InChI is InChI=1S/C27H32F3N3O5S/c1-3-33-23-11-8-19(14-21(23)31-25(33)13-17-5-12-24(38-16-17)27(28,29)30)26(35)32-22(15-34)18-6-9-20(10-7-18)39(36,37)4-2/h6-11,14,17,22,24,34H,3-5,12-13,15-16H2,1-2H3,(H,32,35)/t17?,22-,24?/m0/s1.
What are the key properties of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 567.63 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 154584194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).