2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile

C23H18ClF3N4 — CID 27108783

About 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile

2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile (PubChem CID 27108783) has the molecular formula C23H18ClF3N4 and a molecular weight of 442.87 g/mol. Its IUPAC name is 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile
• PubChem CID: 27108783
• Molecular Formula: C23H18ClF3N4
• Molecular Weight: 442.87 g/mol
• Exact Mass: 442.12
• IUPAC Name: 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile
• SMILES: N#CC(C#N)=C/C=C(/c1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C23H18ClF3N4/c24-20-7-5-18(6-8-20)22(9-4-17(15-28)16-29)31-12-10-30(11-13-31)21-3-1-2-19(14-21)23(25,26)27/h1-9,14H,10-13H2/b22-9-
• InChIKey: UYLSWJGUKLEFKI-AFPJDJCSSA-N
• XLogP: 5.50
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.87
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile?

The IUPAC name of 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile (CID 27108783) is 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile.

What is the SMILES notation for 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile?

The canonical SMILES for 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C(/c1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile?

The InChIKey is UYLSWJGUKLEFKI-AFPJDJCSSA-N. The full InChI is InChI=1S/C23H18ClF3N4/c24-20-7-5-18(6-8-20)22(9-4-17(15-28)16-29)31-12-10-30(11-13-31)21-3-1-2-19(14-21)23(25,26)27/h1-9,14H,10-13H2/b22-9-.

What are the key properties of 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile?

2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 442.87 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 27108783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).