[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C15H11Cl2FN2O3 — CID 2099993

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccc(F)cc1
InChIInChI=1S/C15H11Cl2FN2O3/c16-12-5-10(7-20-14(12)17)15(22)23-8-13(21)19-6-9-1-3-11(18)4-2-9/h1-5,7H,6,8H2,(H,19,21)
InChIKeyYCNIZWBJXWXHDF-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.00
Rot. Bonds5

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2099993) has the molecular formula C15H11Cl2FN2O3 and a molecular weight of 357.17 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2099993
Molecular FormulaC15H11Cl2FN2O3
Molecular Weight357.17 g/mol
Exact Mass356.01
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccc(F)cc1
InChIInChI=1S/C15H11Cl2FN2O3/c16-12-5-10(7-20-14(12)17)15(22)23-8-13(21)19-6-9-1-3-11(18)4-2-9/h1-5,7H,6,8H2,(H,19,21)
InChIKeyYCNIZWBJXWXHDF-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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173
[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2434348
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8804249
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926049
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2099993) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is YCNIZWBJXWXHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O3/c16-12-5-10(7-20-14(12)17)15(22)23-8-13(21)19-6-9-1-3-11(18)4-2-9/h1-5,7H,6,8H2,(H,19,21).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2099993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).