[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C15H11Cl2FN2O3 — CID 71823360

IUPAC[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H11Cl2FN2O3/c16-12-5-11(18)3-1-9(12)6-20-14(21)8-23-15(22)10-2-4-13(17)19-7-10/h1-5,7H,6,8H2,(H,20,21)
InChIKeyINKWDQBIXNBCNK-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.00
Rot. Bonds5

About [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 71823360) has the molecular formula C15H11Cl2FN2O3 and a molecular weight of 357.17 g/mol. Its IUPAC name is [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID71823360
Molecular FormulaC15H11Cl2FN2O3
Molecular Weight357.17 g/mol
Exact Mass356.01
IUPAC Name[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H11Cl2FN2O3/c16-12-5-11(18)3-1-9(12)6-20-14(21)8-23-15(22)10-2-4-13(17)19-7-10/h1-5,7H,6,8H2,(H,20,21)
InChIKeyINKWDQBIXNBCNK-UHFFFAOYSA-N
XLogP3.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 53.00
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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Related Compounds

[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 71823347
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428769
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2445173
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017474
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2099993
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2592185
[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate
CID 50926035
[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2589684

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 71823360) is [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc(F)cc1Cl.
What is the InChIKey of [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is INKWDQBIXNBCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O3/c16-12-5-11(18)3-1-9(12)6-20-14(21)8-23-15(22)10-2-4-13(17)19-7-10/h1-5,7H,6,8H2,(H,20,21).
What are the key properties of [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 357.17 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 71823360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).