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

C29H28ClF3N4O2 — CID 90229433

IUPACN-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCCCC(C)(C)c1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C29H28ClF3N4O2/c1-5-13-28(3,4)27-36-23-15-17(34-25(38)18-9-6-7-10-20(18)29(31,32)33)14-19(24(23)37-27)26(39)35-22-12-8-11-21(30)16(22)2/h6-12,14-15H,5,13H2,1-4H3,(H,34,38)(H,35,39)(H,36,37)
InChIKeyARYXBUFLZNOITO-UHFFFAOYSA-N
MW557.02 g/mol
LogP8.13
Rot. Bonds7

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

N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 90229433) has the molecular formula C29H28ClF3N4O2 and a molecular weight of 557.02 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
PubChem CID90229433
Molecular FormulaC29H28ClF3N4O2
Molecular Weight557.02 g/mol
Exact Mass556.19
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCCCC(C)(C)c1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C29H28ClF3N4O2/c1-5-13-28(3,4)27-36-23-15-17(34-25(38)18-9-6-7-10-20(18)29(31,32)33)14-19(24(23)37-27)26(39)35-22-12-8-11-21(30)16(22)2/h6-12,14-15H,5,13H2,1-4H3,(H,34,38)(H,35,39)(H,36,37)
InChIKeyARYXBUFLZNOITO-UHFFFAOYSA-N
XLogP8.13
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 90229433) is N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is CCCC(C)(C)c1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The InChIKey is ARYXBUFLZNOITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O2/c1-5-13-28(3,4)27-36-23-15-17(34-25(38)18-9-6-7-10-20(18)29(31,32)33)14-19(24(23)37-27)26(39)35-22-12-8-11-21(30)16(22)2/h6-12,14-15H,5,13H2,1-4H3,(H,34,38)(H,35,39)(H,36,37).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 557.02 g/mol, XLogP of 8.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 90229433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).