(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate

C20H14FN3O4 — CID 175985136

IUPAC(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate
SMILESNC(=O)c1cccc(N(OC(=O)c2ccccc2)C(=O)c2ccc(F)nc2)c1
InChIInChI=1S/C20H14FN3O4/c21-17-10-9-15(12-23-17)19(26)24(16-8-4-7-14(11-16)18(22)25)28-20(27)13-5-2-1-3-6-13/h1-12H,(H2,22,25)
InChIKeyZEUQWZDOHABCAB-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.74
Rot. Bonds4

About (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate

(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate (PubChem CID 175985136) has the molecular formula C20H14FN3O4 and a molecular weight of 379.35 g/mol. Its IUPAC name is (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate.

Molecular Properties

Compound Name(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate
PubChem CID175985136
Molecular FormulaC20H14FN3O4
Molecular Weight379.35 g/mol
Exact Mass379.10
IUPAC Name(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate
SMILESNC(=O)c1cccc(N(OC(=O)c2ccccc2)C(=O)c2ccc(F)nc2)c1
InChIInChI=1S/C20H14FN3O4/c21-17-10-9-15(12-23-17)19(26)24(16-8-4-7-14(11-16)18(22)25)28-20(27)13-5-2-1-3-6-13/h1-12H,(H2,22,25)
InChIKeyZEUQWZDOHABCAB-UHFFFAOYSA-N
XLogP2.74
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.74
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) benzoate?
The IUPAC name of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate (CID 175985136) is (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate.
What is the SMILES notation for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate?
The canonical SMILES for (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate is NC(=O)c1cccc(N(OC(=O)c2ccccc2)C(=O)c2ccc(F)nc2)c1.
What is the InChIKey of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate?
The InChIKey is ZEUQWZDOHABCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4/c21-17-10-9-15(12-23-17)19(26)24(16-8-4-7-14(11-16)18(22)25)28-20(27)13-5-2-1-3-6-13/h1-12H,(H2,22,25).
What are the key properties of (3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate?
(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate has a molecular weight of 379.35 g/mol, XLogP of 2.74, 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) benzoate is sourced from PubChem (CID 175985136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).