[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

C16H13Cl2FN2O3 — CID 2357999

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)nc(Cl)c1)NCCc1ccc(F)cc1
InChIInChI=1S/C16H13Cl2FN2O3/c17-13-7-11(8-14(18)21-13)16(23)24-9-15(22)20-6-5-10-1-3-12(19)4-2-10/h1-4,7-8H,5-6,9H2,(H,20,22)
InChIKeyCSMRRNWYNHHBOK-UHFFFAOYSA-N
MW371.20 g/mol
LogP3.04
Rot. Bonds6

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (PubChem CID 2357999) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
PubChem CID2357999
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)nc(Cl)c1)NCCc1ccc(F)cc1
InChIInChI=1S/C16H13Cl2FN2O3/c17-13-7-11(8-14(18)21-13)16(23)24-9-15(22)20-6-5-10-1-3-12(19)4-2-10/h1-4,7-8H,5-6,9H2,(H,20,22)
InChIKeyCSMRRNWYNHHBOK-UHFFFAOYSA-N
XLogP3.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 53.04
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-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2364423
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358005
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722923
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791703
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
2-amino-6-chloro-N-[2-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 62152506
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 18074324
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 7863944
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612523
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2554943

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (CID 2357999) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is O=C(COC(=O)c1cc(Cl)nc(Cl)c1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The InChIKey is CSMRRNWYNHHBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c17-13-7-11(8-14(18)21-13)16(23)24-9-15(22)20-6-5-10-1-3-12(19)4-2-10/h1-4,7-8H,5-6,9H2,(H,20,22).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate has a molecular weight of 371.20 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 2357999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).