(1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide

C27H23Cl2N3O3 — CID 142786934

About (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide

(1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide (PubChem CID 142786934) has the molecular formula C27H23Cl2N3O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide
• PubChem CID: 142786934
• Molecular Formula: C27H23Cl2N3O3
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.11
• IUPAC Name: (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide
• SMILES: NC(=O)C1(C(CO)c2ccccc2)C=C[C@](C(N)=O)(c2ccc(Cl)c(-c3ccccn3)c2)C(Cl)=C1
• InChI: InChI=1S/C27H23Cl2N3O3/c28-21-10-9-18(14-19(21)22-8-4-5-13-32-22)27(25(31)35)12-11-26(24(30)34,15-23(27)29)20(16-33)17-6-2-1-3-7-17/h1-15,20,33H,16H2,(H2,30,34)(H2,31,35)/t20?,26?,27-/m0/s1
• InChIKey: CNLMSOFEILEQMU-XINNPMCZSA-N
• XLogP: 4.07
• TPSA: 119.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide?

The IUPAC name of (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide (CID 142786934) is (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide.

What is the SMILES notation for (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide?

The canonical SMILES for (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide is NC(=O)C1(C(CO)c2ccccc2)C=C[C@](C(N)=O)(c2ccc(Cl)c(-c3ccccn3)c2)C(Cl)=C1.

What is the InChIKey of (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide?

The InChIKey is CNLMSOFEILEQMU-XINNPMCZSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3/c28-21-10-9-18(14-19(21)22-8-4-5-13-32-22)27(25(31)35)12-11-26(24(30)34,15-23(27)29)20(16-33)17-6-2-1-3-7-17/h1-15,20,33H,16H2,(H2,30,34)(H2,31,35)/t20?,26?,27-/m0/s1.

What are the key properties of (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide?

(1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide has a molecular weight of 508.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide is sourced from PubChem (CID 142786934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).