(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate

C20H13F2N3O4 — CID 175985130

IUPAC(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate
SMILESNC(=O)c1cccc(N(OC(=O)c2ccc(F)cc2)C(=O)c2ccc(F)nc2)c1
InChIInChI=1S/C20H13F2N3O4/c21-15-7-4-12(5-8-15)20(28)29-25(16-3-1-2-13(10-16)18(23)26)19(27)14-6-9-17(22)24-11-14/h1-11H,(H2,23,26)
InChIKeyJNKACPCDBQPVII-UHFFFAOYSA-N
MW397.34 g/mol
LogP2.88
Rot. Bonds4

About (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate

(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate (PubChem CID 175985130) has the molecular formula C20H13F2N3O4 and a molecular weight of 397.34 g/mol. Its IUPAC name is (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate.

Molecular Properties

Compound Name(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate
PubChem CID175985130
Molecular FormulaC20H13F2N3O4
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate
SMILESNC(=O)c1cccc(N(OC(=O)c2ccc(F)cc2)C(=O)c2ccc(F)nc2)c1
InChIInChI=1S/C20H13F2N3O4/c21-15-7-4-12(5-8-15)20(28)29-25(16-3-1-2-13(10-16)18(23)26)19(27)14-6-9-17(22)24-11-14/h1-11H,(H2,23,26)
InChIKeyJNKACPCDBQPVII-UHFFFAOYSA-N
XLogP2.88
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate?
The IUPAC name of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate (CID 175985130) is (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate.
What is the SMILES notation for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate?
The canonical SMILES for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate is NC(=O)c1cccc(N(OC(=O)c2ccc(F)cc2)C(=O)c2ccc(F)nc2)c1.
What is the InChIKey of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate?
The InChIKey is JNKACPCDBQPVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O4/c21-15-7-4-12(5-8-15)20(28)29-25(16-3-1-2-13(10-16)18(23)26)19(27)14-6-9-17(22)24-11-14/h1-11H,(H2,23,26).
What are the key properties of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate?
(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate has a molecular weight of 397.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate is sourced from PubChem (CID 175985130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).