2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide

C20H15ClF3N3O — CID 86670781

IUPAC2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(C)C(=O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3N3O/c1-12-5-3-4-6-14(12)15-7-8-25-11-16(15)27(2)19(28)13-9-17(20(22,23)24)26-18(21)10-13/h3-11H,1-2H3
InChIKeyVWODALPSCHSEQG-UHFFFAOYSA-N
MW405.81 g/mol
LogP5.40
Rot. Bonds3

About 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide

2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 86670781) has the molecular formula C20H15ClF3N3O and a molecular weight of 405.81 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID86670781
Molecular FormulaC20H15ClF3N3O
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(C)C(=O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3N3O/c1-12-5-3-4-6-14(12)15-7-8-25-11-16(15)27(2)19(28)13-9-17(20(22,23)24)26-18(21)10-13/h3-11H,1-2H3
InChIKeyVWODALPSCHSEQG-UHFFFAOYSA-N
XLogP5.40
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.81
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide (CID 86670781) is 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccccc1-c1ccncc1N(C)C(=O)c1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is VWODALPSCHSEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O/c1-12-5-3-4-6-14(12)15-7-8-25-11-16(15)27(2)19(28)13-9-17(20(22,23)24)26-18(21)10-13/h3-11H,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 405.81 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 86670781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).