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

C26H22Cl2N4 — CID 46926368

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile
SMILESC[C@H](c1ccc(C#N)cc1)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H22Cl2N4/c1-18(21-5-2-19(15-29)3-6-21)31-12-13-32(25-11-4-20(16-30)14-24(25)28)26(17-31)22-7-9-23(27)10-8-22/h2-11,14,18,26H,12-13,17H2,1H3/t18-,26+/m1/s1
InChIKeyGTOMRUVXHAYDFH-DWXRJYCRSA-N
MW461.40 g/mol
LogP6.36
Rot. Bonds4

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

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 46926368) has the molecular formula C26H22Cl2N4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID46926368
Molecular FormulaC26H22Cl2N4
Molecular Weight461.40 g/mol
Exact Mass460.12
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile
SMILESC[C@H](c1ccc(C#N)cc1)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H22Cl2N4/c1-18(21-5-2-19(15-29)3-6-21)31-12-13-32(25-11-4-20(16-30)14-24(25)28)26(17-31)22-7-9-23(27)10-8-22/h2-11,14,18,26H,12-13,17H2,1H3/t18-,26+/m1/s1
InChIKeyGTOMRUVXHAYDFH-DWXRJYCRSA-N
XLogP6.36
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile (CID 46926368) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile is C[C@H](c1ccc(C#N)cc1)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is GTOMRUVXHAYDFH-DWXRJYCRSA-N. The full InChI is InChI=1S/C26H22Cl2N4/c1-18(21-5-2-19(15-29)3-6-21)31-12-13-32(25-11-4-20(16-30)14-24(25)28)26(17-31)22-7-9-23(27)10-8-22/h2-11,14,18,26H,12-13,17H2,1H3/t18-,26+/m1/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 461.40 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-cyanophenyl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 46926368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).