5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile

C25H23Cl2FN4O — CID 123760799

About 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile

5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile (PubChem CID 123760799) has the molecular formula C25H23Cl2FN4O and a molecular weight of 485.39 g/mol. Its IUPAC name is 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
• PubChem CID: 123760799
• Molecular Formula: C25H23Cl2FN4O
• Molecular Weight: 485.39 g/mol
• Exact Mass: 484.12
• IUPAC Name: 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
• SMILES: C[C@@](O)(CN1CCN(c2ccc(Cl)cc2C#N)[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1
• InChI: InChI=1S/C25H23Cl2FN4O/c1-25(33,24-9-7-21(28)14-30-24)16-31-10-11-32(22-8-6-20(27)12-18(22)13-29)23(15-31)17-2-4-19(26)5-3-17/h2-9,12,14,23,33H,10-11,15-16H2,1H3/t23-,25+/m0/s1
• InChIKey: RNTDKSVFSWSIGD-UKILVPOCSA-N
• XLogP: 5.17
• TPSA: 63.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile (CID 123760799) is 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile is C[C@@](O)(CN1CCN(c2ccc(Cl)cc2C#N)[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1.

What is the InChIKey of 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

The InChIKey is RNTDKSVFSWSIGD-UKILVPOCSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O/c1-25(33,24-9-7-21(28)14-30-24)16-31-10-11-32(22-8-6-20(27)12-18(22)13-29)23(15-31)17-2-4-19(26)5-3-17/h2-9,12,14,23,33H,10-11,15-16H2,1H3/t23-,25+/m0/s1.

What are the key properties of 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?

5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile has a molecular weight of 485.39 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 123760799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).