2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C18H18ClF3N4O — CID 109004830

IUPAC2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-15-5-4-13(11-14(15)18(20,21)22)24-12-17(27)26-9-7-25(8-10-26)16-3-1-2-6-23-16/h1-6,11,24H,7-10,12H2
InChIKeyIGPGKOUHCNAVAG-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.51
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109004830) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID109004830
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-15-5-4-13(11-14(15)18(20,21)22)24-12-17(27)26-9-7-25(8-10-26)16-3-1-2-6-23-16/h1-6,11,24H,7-10,12H2
InChIKeyIGPGKOUHCNAVAG-UHFFFAOYSA-N
XLogP3.51
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone 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

2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
2-(3-acetylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004798
2-chloro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974806
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109004921
2-chloro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112994676
2,2-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 78804240
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2768197
2-(methylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120703285
2-(3,4-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002268
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 109004830) is 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is IGPGKOUHCNAVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-15-5-4-13(11-14(15)18(20,21)22)24-12-17(27)26-9-7-25(8-10-26)16-3-1-2-6-23-16/h1-6,11,24H,7-10,12H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 398.82 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109004830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).