3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile

C23H25Cl2N3O — CID 59261663

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile
SMILESCC(C)CCC(=O)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H25Cl2N3O/c1-16(2)3-10-23(29)27-11-12-28(21-9-4-17(14-26)13-20(21)25)22(15-27)18-5-7-19(24)8-6-18/h4-9,13,16,22H,3,10-12,15H2,1-2H3/t22-/m0/s1
InChIKeyLBZKNTGTJCIOPE-QFIPXVFZSA-N
MW430.38 g/mol
LogP5.69
Rot. Bonds5

About 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile (PubChem CID 59261663) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile
PubChem CID59261663
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile
SMILESCC(C)CCC(=O)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H25Cl2N3O/c1-16(2)3-10-23(29)27-11-12-28(21-9-4-17(14-26)13-20(21)25)22(15-27)18-5-7-19(24)8-6-18/h4-9,13,16,22H,3,10-12,15H2,1-2H3/t22-/m0/s1
InChIKeyLBZKNTGTJCIOPE-QFIPXVFZSA-N
XLogP5.69
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile (CID 59261663) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile is CC(C)CCC(=O)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile?
The InChIKey is LBZKNTGTJCIOPE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25Cl2N3O/c1-16(2)3-10-23(29)27-11-12-28(21-9-4-17(14-26)13-20(21)25)22(15-27)18-5-7-19(24)8-6-18/h4-9,13,16,22H,3,10-12,15H2,1-2H3/t22-/m0/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile has a molecular weight of 430.38 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59261663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).