benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate

C20H14ClFN2O3 — CID 172557360

IUPACbenzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate
SMILESO=C(Nc1cccc(C(=O)OCc2ccccc2)c1F)c1cccnc1Cl
InChIInChI=1S/C20H14ClFN2O3/c21-18-15(9-5-11-23-18)19(25)24-16-10-4-8-14(17(16)22)20(26)27-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,24,25)
InChIKeyZLDRIUAHTMYMPO-UHFFFAOYSA-N
MW384.79 g/mol
LogP4.48
Rot. Bonds5

About benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate

benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate (PubChem CID 172557360) has the molecular formula C20H14ClFN2O3 and a molecular weight of 384.79 g/mol. Its IUPAC name is benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate
PubChem CID172557360
Molecular FormulaC20H14ClFN2O3
Molecular Weight384.79 g/mol
Exact Mass384.07
IUPAC Namebenzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate
SMILESO=C(Nc1cccc(C(=O)OCc2ccccc2)c1F)c1cccnc1Cl
InChIInChI=1S/C20H14ClFN2O3/c21-18-15(9-5-11-23-18)19(25)24-16-10-4-8-14(17(16)22)20(26)27-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,24,25)
InChIKeyZLDRIUAHTMYMPO-UHFFFAOYSA-N
XLogP4.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate?
The IUPAC name of benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate (CID 172557360) is benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate.
What is the SMILES notation for benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate?
The canonical SMILES for benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate is O=C(Nc1cccc(C(=O)OCc2ccccc2)c1F)c1cccnc1Cl.
What is the InChIKey of benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate?
The InChIKey is ZLDRIUAHTMYMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O3/c21-18-15(9-5-11-23-18)19(25)24-16-10-4-8-14(17(16)22)20(26)27-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,24,25).
What are the key properties of benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate?
benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate has a molecular weight of 384.79 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 172557360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).