N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine

C31H30ClF3N8O3 — CID 158324580

IUPACN-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine
SMILESCN(C)c1ccc(N)c([N+](=O)[O-])c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(N(C)C)cc3[nH]2)c1
InChIInChI=1S/C23H19ClF3N5O.C8H11N3O2/c1-12-15(6-9-20(28-12)23(25,26)27)22(33)29-13-4-7-17(24)16(10-13)21-30-18-8-5-14(32(2)3)11-19(18)31-21;1-10(2)6-3-4-7(9)8(5-6)11(12)13/h4-11H,1-3H3,(H,29,33)(H,30,31);3-5H,9H2,1-2H3
InChIKeyGPGGLKXHUPXMPU-UHFFFAOYSA-N
MW655.08 g/mol
LogP7.17
Rot. Bonds6

About N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine

N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine (PubChem CID 158324580) has the molecular formula C31H30ClF3N8O3 and a molecular weight of 655.08 g/mol. Its IUPAC name is N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound NameN-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine
PubChem CID158324580
Molecular FormulaC31H30ClF3N8O3
Molecular Weight655.08 g/mol
Exact Mass654.21
IUPAC NameN-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine
SMILESCN(C)c1ccc(N)c([N+](=O)[O-])c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(N(C)C)cc3[nH]2)c1
InChIInChI=1S/C23H19ClF3N5O.C8H11N3O2/c1-12-15(6-9-20(28-12)23(25,26)27)22(33)29-13-4-7-17(24)16(10-13)21-30-18-8-5-14(32(2)3)11-19(18)31-21;1-10(2)6-3-4-7(9)8(5-6)11(12)13/h4-11H,1-3H3,(H,29,33)(H,30,31);3-5H,9H2,1-2H3
InChIKeyGPGGLKXHUPXMPU-UHFFFAOYSA-N
XLogP7.17
TPSA146.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.08
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-(1H-benzo[d]imidazol-2-yl)-4-chlorophenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 11502886
N-(4-chloro-3-(1-methyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 11525105
N-(4-chloro-3-(1-methyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazol-2-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 11575984
2-chloro-N-[2-(4-ethylphenyl)-1-methylbenzimidazol-5-yl]-5-nitrobenzamide
CID 168281292
2-chloro-N-[2-(4-ethylphenyl)-3-methylbenzimidazol-5-yl]-5-nitrobenzamide
CID 168291172
N-(3-chloro-2-methylphenyl)-2-piperidin-1-yl-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267435
N-(3-chloro-2-methylphenyl)-2-(2,2-dimethylpropyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267494
N-(3-chloro-2-methylphenyl)-2-(2-methylpentan-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 90229433
2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 90229480
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide
CID 2453446
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide
CID 4987130
N-(3-chloro-2-methylphenyl)-2-[2-(methylamino)-2-oxoethyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267432

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine?
The IUPAC name of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine (CID 158324580) is N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine?
The canonical SMILES for N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine is CN(C)c1ccc(N)c([N+](=O)[O-])c1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(N(C)C)cc3[nH]2)c1.
What is the InChIKey of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine?
The InChIKey is GPGGLKXHUPXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O.C8H11N3O2/c1-12-15(6-9-20(28-12)23(25,26)27)22(33)29-13-4-7-17(24)16(10-13)21-30-18-8-5-14(32(2)3)11-19(18)31-21;1-10(2)6-3-4-7(9)8(5-6)11(12)13/h4-11H,1-3H3,(H,29,33)(H,30,31);3-5H,9H2,1-2H3.
What are the key properties of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine?
N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine has a molecular weight of 655.08 g/mol, XLogP of 7.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-N,4-N-dimethyl-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 158324580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).