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

C15H12ClFN2O3 — CID 2100173

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O3/c16-13-6-3-11(8-18-13)15(21)22-9-14(20)19-7-10-1-4-12(17)5-2-10/h1-6,8H,7,9H2,(H,19,20)
InChIKeyDYGRGIOKGIEWCQ-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.35
Rot. Bonds5

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2100173) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2100173
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O3/c16-13-6-3-11(8-18-13)15(21)22-9-14(20)19-7-10-1-4-12(17)5-2-10/h1-6,8H,7,9H2,(H,19,20)
InChIKeyDYGRGIOKGIEWCQ-UHFFFAOYSA-N
XLogP2.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.35
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-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 71823360
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2099993
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[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-[(2-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428769
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8804249
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2100173) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is DYGRGIOKGIEWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c16-13-6-3-11(8-18-13)15(21)22-9-14(20)19-7-10-1-4-12(17)5-2-10/h1-6,8H,7,9H2,(H,19,20).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 322.72 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2100173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).