2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide

C25H29F2N3O5S — CID 146403474

IUPAC2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(OCC2CC(F)(F)C2)nc2cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C25H29F2N3O5S/c1-3-30-22-10-7-18(11-20(22)29-24(30)35-15-16-12-25(26,27)13-16)23(32)28-21(14-31)17-5-8-19(9-6-17)36(33,34)4-2/h5-11,16,21,31H,3-4,12-15H2,1-2H3,(H,28,32)
InChIKeyCCMKJDRCILMNMQ-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.74
Rot. Bonds10

About 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide

2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 146403474) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID146403474
Molecular FormulaC25H29F2N3O5S
Molecular Weight521.59 g/mol
Exact Mass521.18
IUPAC Name2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(OCC2CC(F)(F)C2)nc2cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C25H29F2N3O5S/c1-3-30-22-10-7-18(11-20(22)29-24(30)35-15-16-12-25(26,27)13-16)23(32)28-21(14-31)17-5-8-19(9-6-17)36(33,34)4-2/h5-11,16,21,31H,3-4,12-15H2,1-2H3,(H,28,32)
InChIKeyCCMKJDRCILMNMQ-UHFFFAOYSA-N
XLogP3.74
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxamide
CID 146208740
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyridine-2-carbonyl]indole-5-carboxamide
CID 126522245
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277476
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide
CID 146403525
2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
CID 146256879
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 146193491
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 166644408
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
CID 146256883
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332819

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (CID 146403474) is 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is CCn1c(OCC2CC(F)(F)C2)nc2cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The InChIKey is CCMKJDRCILMNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O5S/c1-3-30-22-10-7-18(11-20(22)29-24(30)35-15-16-12-25(26,27)13-16)23(32)28-21(14-31)17-5-8-19(9-6-17)36(33,34)4-2/h5-11,16,21,31H,3-4,12-15H2,1-2H3,(H,28,32).
What are the key properties of 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).