N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide

C26H25F4N3O4S — CID 166942594

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)NC(C(F)(F)F)N3Cc2cccc(OC)c2F)cc1
InChIInChI=1S/C26H25F4N3O4S/c1-3-38(35,36)19-10-7-16(8-11-19)14-31-24(34)17-9-12-21-20(13-17)32-25(26(28,29)30)33(21)15-18-5-4-6-22(37-2)23(18)27/h4-13,25,32H,3,14-15H2,1-2H3,(H,31,34)
InChIKeyNNVGDGFWQYGRRH-UHFFFAOYSA-N
MW551.56 g/mol
LogP4.88
Rot. Bonds8

About N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 166942594) has the molecular formula C26H25F4N3O4S and a molecular weight of 551.56 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide
PubChem CID166942594
Molecular FormulaC26H25F4N3O4S
Molecular Weight551.56 g/mol
Exact Mass551.15
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)NC(C(F)(F)F)N3Cc2cccc(OC)c2F)cc1
InChIInChI=1S/C26H25F4N3O4S/c1-3-38(35,36)19-10-7-16(8-11-19)14-31-24(34)17-9-12-21-20(13-17)32-25(26(28,29)30)33(21)15-18-5-4-6-22(37-2)23(18)27/h4-13,25,32H,3,14-15H2,1-2H3,(H,31,34)
InChIKeyNNVGDGFWQYGRRH-UHFFFAOYSA-N
XLogP4.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-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 N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide (CID 166942594) is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)NC(C(F)(F)F)N3Cc2cccc(OC)c2F)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is NNVGDGFWQYGRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O4S/c1-3-38(35,36)19-10-7-16(8-11-19)14-31-24(34)17-9-12-21-20(13-17)32-25(26(28,29)30)33(21)15-18-5-4-6-22(37-2)23(18)27/h4-13,25,32H,3,14-15H2,1-2H3,(H,31,34).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 551.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-2,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 166942594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).