N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C20H13ClF3N5O — CID 11683442

IUPACN-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H13ClF3N5O/c1-10-12(6-7-16(26-10)20(22,23)24)19(30)27-11-8-13(17(21)25-9-11)18-28-14-4-2-3-5-15(14)29-18/h2-9H,1H3,(H,27,30)(H,28,29)
InChIKeyUTHHEZJRSHSMBM-UHFFFAOYSA-N
MW431.81 g/mol
LogP5.25
Rot. Bonds3

About N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 11683442) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID11683442
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H13ClF3N5O/c1-10-12(6-7-16(26-10)20(22,23)24)19(30)27-11-8-13(17(21)25-9-11)18-28-14-4-2-3-5-15(14)29-18/h2-9H,1H3,(H,27,30)(H,28,29)
InChIKeyUTHHEZJRSHSMBM-UHFFFAOYSA-N
XLogP5.25
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 11683442) is N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is UTHHEZJRSHSMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c1-10-12(6-7-16(26-10)20(22,23)24)19(30)27-11-8-13(17(21)25-9-11)18-28-14-4-2-3-5-15(14)29-18/h2-9H,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 431.81 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11683442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).