[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate

C19H16Cl2F3N3O3 — CID 34419141

IUPAC[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C19H16Cl2F3N3O3/c20-14-4-5-15(21)25-17(14)18(29)30-11-16(28)27-8-6-26(7-9-27)13-3-1-2-12(10-13)19(22,23)24/h1-5,10H,6-9,11H2
InChIKeyIIXJCDHDTIWBBT-UHFFFAOYSA-N
MW462.26 g/mol
LogP3.91
Rot. Bonds4

About [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 34419141) has the molecular formula C19H16Cl2F3N3O3 and a molecular weight of 462.26 g/mol. Its IUPAC name is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID34419141
Molecular FormulaC19H16Cl2F3N3O3
Molecular Weight462.26 g/mol
Exact Mass461.05
IUPAC Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C19H16Cl2F3N3O3/c20-14-4-5-15(21)25-17(14)18(29)30-11-16(28)27-8-6-26(7-9-27)13-3-1-2-12(10-13)19(22,23)24/h1-5,10H,6-9,11H2
InChIKeyIIXJCDHDTIWBBT-UHFFFAOYSA-N
XLogP3.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2161874
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
[2-(N-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705773
[(2-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2705791
[(2,5-Dimethylphenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4829038
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methylpropyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24819811
2-[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl]-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 25162115
(Benzylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2126077

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate (CID 34419141) is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate is O=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is IIXJCDHDTIWBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O3/c20-14-4-5-15(21)25-17(14)18(29)30-11-16(28)27-8-6-26(7-9-27)13-3-1-2-12(10-13)19(22,23)24/h1-5,10H,6-9,11H2.
What are the key properties of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate?
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 462.26 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 34419141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).