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

C25H21ClF3N5O2 — CID 71267551

IUPACN-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCNCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H21ClF3N5O2/c1-13-18(26)8-5-9-19(13)33-24(36)16-10-14(11-20-22(16)34-21(32-20)12-30-2)31-23(35)15-6-3-4-7-17(15)25(27,28)29/h3-11,30H,12H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyHWZPFKYZVRHVBG-UHFFFAOYSA-N
MW515.92 g/mol
LogP5.77
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 71267551) has the molecular formula C25H21ClF3N5O2 and a molecular weight of 515.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
PubChem CID71267551
Molecular FormulaC25H21ClF3N5O2
Molecular Weight515.92 g/mol
Exact Mass515.13
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCNCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H21ClF3N5O2/c1-13-18(26)8-5-9-19(13)33-24(36)16-10-14(11-20-22(16)34-21(32-20)12-30-2)31-23(35)15-6-3-4-7-17(15)25(27,28)29/h3-11,30H,12H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyHWZPFKYZVRHVBG-UHFFFAOYSA-N
XLogP5.77
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 71267551) is N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is CNCc1nc2c(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-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The InChIKey is HWZPFKYZVRHVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2/c1-13-18(26)8-5-9-19(13)33-24(36)16-10-14(11-20-22(16)34-21(32-20)12-30-2)31-23(35)15-6-3-4-7-17(15)25(27,28)29/h3-11,30H,12H2,1-2H3,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 515.92 g/mol, XLogP of 5.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(methylaminomethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71267551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).