3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one

C22H21ClF3N3O — CID 4106322

IUPAC3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC(c2ccccc2)C1
InChIInChI=1S/C22H21ClF3N3O/c23-20-12-17(22(24,25)26)14-27-21(20)29-8-6-28(7-9-29)18-10-16(11-19(30)13-18)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11H2
InChIKeyWWYKWTNFJAAIMW-UHFFFAOYSA-N
MW435.88 g/mol
LogP4.91
Rot. Bonds3

About 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one

3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one (PubChem CID 4106322) has the molecular formula C22H21ClF3N3O and a molecular weight of 435.88 g/mol. Its IUPAC name is 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one
PubChem CID4106322
Molecular FormulaC22H21ClF3N3O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC Name3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC(c2ccccc2)C1
InChIInChI=1S/C22H21ClF3N3O/c23-20-12-17(22(24,25)26)14-27-21(20)29-8-6-28(7-9-29)18-10-16(11-19(30)13-18)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11H2
InChIKeyWWYKWTNFJAAIMW-UHFFFAOYSA-N
XLogP4.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one (CID 4106322) is 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one is O=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC(c2ccccc2)C1.
What is the InChIKey of 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is WWYKWTNFJAAIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O/c23-20-12-17(22(24,25)26)14-27-21(20)29-8-6-28(7-9-29)18-10-16(11-19(30)13-18)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11H2.
What are the key properties of 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one?
3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 435.88 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 4106322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).