2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

C25H22F3N3O2 — CID 25165071

IUPAC2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3O2/c1-15(2)16-7-10-19(11-8-16)29-24-30-21-13-17(23(32)33)9-12-22(21)31(24)14-18-5-3-4-6-20(18)25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyOUIPAAPFPJJFGU-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.67
Rot. Bonds6

About 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 25165071) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID25165071
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3O2/c1-15(2)16-7-10-19(11-8-16)29-24-30-21-13-17(23(32)33)9-12-22(21)31(24)14-18-5-3-4-6-20(18)25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyOUIPAAPFPJJFGU-UHFFFAOYSA-N
XLogP6.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzothiophen-6-ylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 71044385
2-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-(4-methylanilino)benzimidazol-5-yl]-1,3-oxazole-4-carboxylic acid
CID 71044352
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(4-methoxyphenyl)-5-phenylbenzimidazol-2-amine
CID 71044535
6-fluoro-2-(4-sulfamoylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 25166248
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-6-fluoro-2-(4-methoxyanilino)benzimidazole-5-carboxamide
CID 71044361
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
CID 162585507
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine
CID 71044353
1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane
CID 153381632
1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid
CID 134083430
1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid
CID 134083431
2-(4-methoxyanilino)-1-(naphthalen-2-ylmethyl)benzimidazole-5-carboxamide
CID 25166247
1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone
CID 71044604

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 25165071) is 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is CC(C)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is OUIPAAPFPJJFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-15(2)16-7-10-19(11-8-16)29-24-30-21-13-17(23(32)33)9-12-22(21)31(24)14-18-5-3-4-6-20(18)25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,30)(H,32,33).
What are the key properties of 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 453.46 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25165071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).