1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide

C25H21F4N3O4S — CID 164940337

IUPAC1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2cc(C(=O)Nc3cccc(S(C)(=O)=O)c3)ccc21
InChIInChI=1S/C25H21F4N3O4S/c1-3-32-21-12-7-15(22(33)30-18-5-4-6-19(14-18)37(2,35)36)13-20(21)31-23(32)24(34,25(27,28)29)16-8-10-17(26)11-9-16/h4-14,34H,3H2,1-2H3,(H,30,33)
InChIKeyIROIGQAGLZAFTN-UHFFFAOYSA-N
MW535.52 g/mol
LogP4.65
Rot. Bonds6

About 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide

1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 164940337) has the molecular formula C25H21F4N3O4S and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID164940337
Molecular FormulaC25H21F4N3O4S
Molecular Weight535.52 g/mol
Exact Mass535.12
IUPAC Name1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2cc(C(=O)Nc3cccc(S(C)(=O)=O)c3)ccc21
InChIInChI=1S/C25H21F4N3O4S/c1-3-32-21-12-7-15(22(33)30-18-5-4-6-19(14-18)37(2,35)36)13-20(21)31-23(32)24(34,25(27,28)29)16-8-10-17(26)11-9-16/h4-14,34H,3H2,1-2H3,(H,30,33)
InChIKeyIROIGQAGLZAFTN-UHFFFAOYSA-N
XLogP4.65
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-(4-(methylsulfonyl)phenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxamide
CID 25165474
(R)-1-ethyl-2-(hydroxydiphenylmethyl)-N-(2-hydroxypropyl)-1H-benzo[d]imidazole-6-carboxamide
CID 92131155
N-(2-aminoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515849
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]-3-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 118515895
2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 118515914
N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515995
2-[bis(2-fluorophenyl)-hydroxymethyl]-N,3-dimethylbenzimidazole-5-carboxamide
CID 118519327
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxypropyl)benzimidazole-5-carboxamide
CID 123949491
(R)-1-cyclopropyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(4-(trifluoromethyl)benzoyl)-1H-benzo[d]imidazole-5-carboxamide
CID 126556429
1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(hydroxy(trans-4-(trifluoromethyl)cyclohexyl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 126556430
(R)-1-cyclopropyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(4-(trifluoromethyl)piperidine-1-carbonyl)-1H-benzo[d]imidazole-5-carboxamide
CID 126556431

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide (CID 164940337) is 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2cc(C(=O)Nc3cccc(S(C)(=O)=O)c3)ccc21.
What is the InChIKey of 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The InChIKey is IROIGQAGLZAFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O4S/c1-3-32-21-12-7-15(22(33)30-18-5-4-6-19(14-18)37(2,35)36)13-20(21)31-23(32)24(34,25(27,28)29)16-8-10-17(26)11-9-16/h4-14,34H,3H2,1-2H3,(H,30,33).
What are the key properties of 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 164940337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).