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

C20H14ClF4N3O2 — CID 86670780

IUPAC2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF4N3O2/c1-28(19(29)11-7-17(20(23,24)25)27-18(21)8-11)15-10-26-6-5-13(15)14-4-3-12(22)9-16(14)30-2/h3-10H,1-2H3
InChIKeyBAGCDFAOGFLZEV-UHFFFAOYSA-N
MW439.80 g/mol
LogP5.24
Rot. Bonds4

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

2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 86670780) has the molecular formula C20H14ClF4N3O2 and a molecular weight of 439.80 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID86670780
Molecular FormulaC20H14ClF4N3O2
Molecular Weight439.80 g/mol
Exact Mass439.07
IUPAC Name2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF4N3O2/c1-28(19(29)11-7-17(20(23,24)25)27-18(21)8-11)15-10-26-6-5-13(15)14-4-3-12(22)9-16(14)30-2/h3-10H,1-2H3
InChIKeyBAGCDFAOGFLZEV-UHFFFAOYSA-N
XLogP5.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.80
LogP ≤ 55.24
H-Bond Donors ≤ 50
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 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide (CID 86670780) is 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide is COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is BAGCDFAOGFLZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O2/c1-28(19(29)11-7-17(20(23,24)25)27-18(21)8-11)15-10-26-6-5-13(15)14-4-3-12(22)9-16(14)30-2/h3-10H,1-2H3.
What are the key properties of 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide?
2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 439.80 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 86670780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).