2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide

C27H33F2N3O5S — CID 146403484

IUPAC2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(OCC2CCC(F)(F)CC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C27H33F2N3O5S/c1-3-32-24-10-7-20(15-22(24)31-26(32)37-17-18-11-13-27(28,29)14-12-18)25(34)30-23(16-33)19-5-8-21(9-6-19)38(35,36)4-2/h5-10,15,18,23,33H,3-4,11-14,16-17H2,1-2H3,(H,30,34)/t23-/m0/s1
InChIKeyKAYLJLPDKWIZLN-QHCPKHFHSA-N
MW549.64 g/mol
LogP4.52
Rot. Bonds10

About 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide

2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 146403484) has the molecular formula C27H33F2N3O5S and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID146403484
Molecular FormulaC27H33F2N3O5S
Molecular Weight549.64 g/mol
Exact Mass549.21
IUPAC Name2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(OCC2CCC(F)(F)CC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C27H33F2N3O5S/c1-3-32-24-10-7-20(15-22(24)31-26(32)37-17-18-11-13-27(28,29)14-12-18)25(34)30-23(16-33)19-5-8-21(9-6-19)38(35,36)4-2/h5-10,15,18,23,33H,3-4,11-14,16-17H2,1-2H3,(H,30,34)/t23-/m0/s1
InChIKeyKAYLJLPDKWIZLN-QHCPKHFHSA-N
XLogP4.52
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (CID 146403484) is 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is CCn1c(OCC2CCC(F)(F)CC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The InChIKey is KAYLJLPDKWIZLN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33F2N3O5S/c1-3-32-24-10-7-20(15-22(24)31-26(32)37-17-18-11-13-27(28,29)14-12-18)25(34)30-23(16-33)19-5-8-21(9-6-19)38(35,36)4-2/h5-10,15,18,23,33H,3-4,11-14,16-17H2,1-2H3,(H,30,34)/t23-/m0/s1.
What are the key properties of 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 549.64 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)methoxy]-1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).