4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile

C28H25Cl2N3 — CID 89446264

IUPAC4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile
SMILESC#Cc1ccc(N2CCN(C(CC)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H25Cl2N3/c1-3-20-7-14-27(25(30)17-20)33-16-15-32(19-28(33)23-10-12-24(29)13-11-23)26(4-2)22-8-5-21(18-31)6-9-22/h1,5-14,17,26,28H,4,15-16,19H2,2H3
InChIKeyOIFSUTRUIFLHDX-UHFFFAOYSA-N
MW474.44 g/mol
LogP6.86
Rot. Bonds5

About 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile

4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile (PubChem CID 89446264) has the molecular formula C28H25Cl2N3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile
PubChem CID89446264
Molecular FormulaC28H25Cl2N3
Molecular Weight474.44 g/mol
Exact Mass473.14
IUPAC Name4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile
SMILESC#Cc1ccc(N2CCN(C(CC)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H25Cl2N3/c1-3-20-7-14-27(25(30)17-20)33-16-15-32(19-28(33)23-10-12-24(29)13-11-23)26(4-2)22-8-5-21(18-31)6-9-22/h1,5-14,17,26,28H,4,15-16,19H2,2H3
InChIKeyOIFSUTRUIFLHDX-UHFFFAOYSA-N
XLogP6.86
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile?
The IUPAC name of 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile (CID 89446264) is 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile?
The canonical SMILES for 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile is C#Cc1ccc(N2CCN(C(CC)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile?
The InChIKey is OIFSUTRUIFLHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3/c1-3-20-7-14-27(25(30)17-20)33-16-15-32(19-28(33)23-10-12-24(29)13-11-23)26(4-2)22-8-5-21(18-31)6-9-22/h1,5-14,17,26,28H,4,15-16,19H2,2H3.
What are the key properties of 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile?
4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile has a molecular weight of 474.44 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 89446264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).