[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C25H19ClF3N3O — CID 69004760

IUPAC[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(C#Cc2ccccn2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H19ClF3N3O/c26-23-10-8-19(16-18(23)7-9-21-5-1-2-11-30-21)24(33)32-14-12-31(13-15-32)22-6-3-4-20(17-22)25(27,28)29/h1-6,8,10-11,16-17H,12-15H2
InChIKeyAOLFCUAPPLLXCG-UHFFFAOYSA-N
MW469.89 g/mol
LogP5.12
Rot. Bonds2

About [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 69004760) has the molecular formula C25H19ClF3N3O and a molecular weight of 469.89 g/mol. Its IUPAC name is [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID69004760
Molecular FormulaC25H19ClF3N3O
Molecular Weight469.89 g/mol
Exact Mass469.12
IUPAC Name[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(C#Cc2ccccn2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H19ClF3N3O/c26-23-10-8-19(16-18(23)7-9-21-5-1-2-11-30-21)24(33)32-14-12-31(13-15-32)22-6-3-4-20(17-22)25(27,28)29/h1-6,8,10-11,16-17H,12-15H2
InChIKeyAOLFCUAPPLLXCG-UHFFFAOYSA-N
XLogP5.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone 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

[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 44517298
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4120561
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
imidazo[1,2-b]pyridazin-6-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 146075154
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46946591
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
CID 44512579
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 69004760) is [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)c(C#Cc2ccccn2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is AOLFCUAPPLLXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O/c26-23-10-8-19(16-18(23)7-9-21-5-1-2-11-30-21)24(33)32-14-12-31(13-15-32)22-6-3-4-20(17-22)25(27,28)29/h1-6,8,10-11,16-17H,12-15H2.
What are the key properties of [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 469.89 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69004760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).