2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

C27H24ClF3N4O2 — CID 90229480

IUPAC2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C(C)(C)C)nc12
InChIInChI=1S/C27H24ClF3N4O2/c1-14-19(28)10-7-11-20(14)33-24(37)17-12-15(13-21-22(17)35-25(34-21)26(2,3)4)32-23(36)16-8-5-6-9-18(16)27(29,30)31/h5-13H,1-4H3,(H,32,36)(H,33,37)(H,34,35)
InChIKeyVQQKBMITWIJEMD-UHFFFAOYSA-N
MW528.96 g/mol
LogP7.35
Rot. Bonds4

About 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 90229480) has the molecular formula C27H24ClF3N4O2 and a molecular weight of 528.96 g/mol. Its IUPAC name is 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
PubChem CID90229480
Molecular FormulaC27H24ClF3N4O2
Molecular Weight528.96 g/mol
Exact Mass528.15
IUPAC Name2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C(C)(C)C)nc12
InChIInChI=1S/C27H24ClF3N4O2/c1-14-19(28)10-7-11-20(14)33-24(37)17-12-15(13-21-22(17)35-25(34-21)26(2,3)4)32-23(36)16-8-5-6-9-18(16)27(29,30)31/h5-13H,1-4H3,(H,32,36)(H,33,37)(H,34,35)
InChIKeyVQQKBMITWIJEMD-UHFFFAOYSA-N
XLogP7.35
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 90243704
N-(3-chloro-2-methylphenyl)-2-cyclopentyl-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267558
N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229528
N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229539
N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229338
N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267506
2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90314116
N-(3-chloro-2-methylphenyl)-2-(1-methylcyclopropyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;toluene
CID 156540571
N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 78058173
tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate
CID 71532467
N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229597
N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
CID 162563482

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 90229480) is 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C(C)(C)C)nc12.
What is the InChIKey of 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The InChIKey is VQQKBMITWIJEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O2/c1-14-19(28)10-7-11-20(14)33-24(37)17-12-15(13-21-22(17)35-25(34-21)26(2,3)4)32-23(36)16-8-5-6-9-18(16)27(29,30)31/h5-13H,1-4H3,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 528.96 g/mol, XLogP of 7.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 90229480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).