N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride

C39H43Cl3F3N11O5 — CID 158537870

About N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride

N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride (PubChem CID 158537870) has the molecular formula C39H43Cl3F3N11O5 and a molecular weight of 909.20 g/mol. Its IUPAC name is N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride
• PubChem CID: 158537870
• Molecular Formula: C39H43Cl3F3N11O5
• Molecular Weight: 909.20 g/mol
• Exact Mass: 907.25
• IUPAC Name: N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride
• SMILES: CN(C)c1ccc([N+](=O)[O-])c(N)c1.CNC.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(N(C)C)cc3[nH]2)c1.Cl.Nc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H19ClF3N5O.C8H11N3O2.C6H5ClN2O2.C2H7N.ClH/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)6-3-4-8(11(12)13)7(9)5-6;7-4-1-2-6(9(10)11)5(8)3-4;1-3-2;/h4-11H,1-3H3,(H,29,33)(H,30,31);3-5H,9H2,1-2H3;1-3H,8H2;3H,1-2H3;1H
• InChIKey: IYMDYBYQVOKSGG-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 227.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.20
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}

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;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride?

The IUPAC name of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride (CID 158537870) is N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride.

What is the SMILES notation for N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride?

The canonical SMILES for N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride is CN(C)c1ccc([N+](=O)[O-])c(N)c1.CNC.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(N(C)C)cc3[nH]2)c1.Cl.Nc1cc(Cl)ccc1[N+](=O)[O-].

What is the InChIKey of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride?

The InChIKey is IYMDYBYQVOKSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O.C8H11N3O2.C6H5ClN2O2.C2H7N.ClH/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)6-3-4-8(11(12)13)7(9)5-6;7-4-1-2-6(9(10)11)5(8)3-4;1-3-2;/h4-11H,1-3H3,(H,29,33)(H,30,31);3-5H,9H2,1-2H3;1-3H,8H2;3H,1-2H3;1H.

What are the key properties of N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride?

N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride has a molecular weight of 909.20 g/mol, XLogP of 9.25, 7 rotatable bonds, 5 hydrogen bond donors, and 12 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;5-chloro-2-nitroaniline;1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 158537870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).