(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol

C28H29Cl2N3O2 — CID 123951339

About (2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol

(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol (PubChem CID 123951339) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is (2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
• PubChem CID: 123951339
• Molecular Formula: C28H29Cl2N3O2
• Molecular Weight: 510.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: (2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
• SMILES: [C-]#[N+]c1ccc([C@](C)(O)CN2CCN(c3ccc(COC)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C28H29Cl2N3O2/c1-28(34,22-7-11-24(31-2)12-8-22)19-32-14-15-33(26-13-4-20(18-35-3)16-25(26)30)27(17-32)21-5-9-23(29)10-6-21/h4-13,16,27,34H,14-15,17-19H2,1,3H3/t27-,28+/m0/s1
• InChIKey: CHXFQGSNHXTTFK-WUFINQPMSA-N
• XLogP: 6.46
• TPSA: 40.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol (CID 123951339) is (2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol.

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

The canonical SMILES for (2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol is [C-]#[N+]c1ccc([C@](C)(O)CN2CCN(c3ccc(COC)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.

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

The InChIKey is CHXFQGSNHXTTFK-WUFINQPMSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-28(34,22-7-11-24(31-2)12-8-22)19-32-14-15-33(26-13-4-20(18-35-3)16-25(26)30)27(17-32)21-5-9-23(29)10-6-21/h4-13,16,27,34H,14-15,17-19H2,1,3H3/t27-,28+/m0/s1.

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

(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol has a molecular weight of 510.47 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol is sourced from PubChem (CID 123951339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).