[methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate

C14H9ClF3N3O3 — CID 90060823

IUPAC[methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate
SMILESCN(OC(=O)c1ccc(Cl)nc1)C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C14H9ClF3N3O3/c1-21(24-13(23)8-2-3-11(15)20-6-8)12(22)9-7-19-5-4-10(9)14(16,17)18/h2-7H,1H3
InChIKeyFCPSJPOJVSCOOH-UHFFFAOYSA-N
MW359.69 g/mol
LogP2.99
Rot. Bonds2

About [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate

[methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate (PubChem CID 90060823) has the molecular formula C14H9ClF3N3O3 and a molecular weight of 359.69 g/mol. Its IUPAC name is [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate
PubChem CID90060823
Molecular FormulaC14H9ClF3N3O3
Molecular Weight359.69 g/mol
Exact Mass359.03
IUPAC Name[methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate
SMILESCN(OC(=O)c1ccc(Cl)nc1)C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C14H9ClF3N3O3/c1-21(24-13(23)8-2-3-11(15)20-6-8)12(22)9-7-19-5-4-10(9)14(16,17)18/h2-7H,1H3
InChIKeyFCPSJPOJVSCOOH-UHFFFAOYSA-N
XLogP2.99
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.69
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate?
The IUPAC name of [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate (CID 90060823) is [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate is CN(OC(=O)c1ccc(Cl)nc1)C(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate?
The InChIKey is FCPSJPOJVSCOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3/c1-21(24-13(23)8-2-3-11(15)20-6-8)12(22)9-7-19-5-4-10(9)14(16,17)18/h2-7H,1H3.
What are the key properties of [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate?
[methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate has a molecular weight of 359.69 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 90060823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).