N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C21H13ClF3N5O3 — CID 59515633

IUPACN-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C21H13ClF3N5O3/c1-10-13(4-7-18(26-10)21(23,24)25)20(31)27-11-2-5-15(22)14(8-11)19-28-16-6-3-12(30(32)33)9-17(16)29-19/h2-9H,1H3,(H,27,31)(H,28,29)
InChIKeyQZFXOQCWNKSDEP-UHFFFAOYSA-N
MW475.81 g/mol
LogP5.77
Rot. Bonds4

About N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 59515633) has the molecular formula C21H13ClF3N5O3 and a molecular weight of 475.81 g/mol. Its IUPAC name is N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID59515633
Molecular FormulaC21H13ClF3N5O3
Molecular Weight475.81 g/mol
Exact Mass475.07
IUPAC NameN-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C21H13ClF3N5O3/c1-10-13(4-7-18(26-10)21(23,24)25)20(31)27-11-2-5-15(22)14(8-11)19-28-16-6-3-12(30(32)33)9-17(16)29-19/h2-9H,1H3,(H,27,31)(H,28,29)
InChIKeyQZFXOQCWNKSDEP-UHFFFAOYSA-N
XLogP5.77
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 59515633) is N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1.
What is the InChIKey of N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QZFXOQCWNKSDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3/c1-10-13(4-7-18(26-10)21(23,24)25)20(31)27-11-2-5-15(22)14(8-11)19-28-16-6-3-12(30(32)33)9-17(16)29-19/h2-9H,1H3,(H,27,31)(H,28,29).
What are the key properties of N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 475.81 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59515633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).