4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile

C28H29Cl2N3O2 — CID 123226384

About 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile

4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 123226384) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
• PubChem CID: 123226384
• Molecular Formula: C28H29Cl2N3O2
• Molecular Weight: 510.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
• SMILES: COCc1ccc(N2CCN(C[C@@](C)(O)c3ccc(C#N)cc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C28H29Cl2N3O2/c1-28(34,23-8-3-20(16-31)4-9-23)19-32-13-14-33(26-12-5-21(18-35-2)15-25(26)30)27(17-32)22-6-10-24(29)11-7-22/h3-12,15,27,34H,13-14,17-19H2,1-2H3/t27-,28+/m0/s1
• InChIKey: VYHPCMGPDAPBGZ-WUFINQPMSA-N
• XLogP: 5.78
• TPSA: 59.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile?

The IUPAC name of 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile (CID 123226384) is 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile.

What is the SMILES notation for 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile?

The canonical SMILES for 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile is COCc1ccc(N2CCN(C[C@@](C)(O)c3ccc(C#N)cc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.

What is the InChIKey of 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile?

The InChIKey is VYHPCMGPDAPBGZ-WUFINQPMSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-28(34,23-8-3-20(16-31)4-9-23)19-32-13-14-33(26-12-5-21(18-35-2)15-25(26)30)27(17-32)22-6-10-24(29)11-7-22/h3-12,15,27,34H,13-14,17-19H2,1-2H3/t27-,28+/m0/s1.

What are the key properties of 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile?

4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 510.47 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 123226384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).