(3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide

C26H31Cl2N3O2 — CID 134288513

About (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide

(3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 134288513) has the molecular formula C26H31Cl2N3O2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 134288513
• Molecular Formula: C26H31Cl2N3O2
• Molecular Weight: 488.46 g/mol
• Exact Mass: 487.18
• IUPAC Name: (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
• SMILES: C=COc1ccc(CC(CN2CCCC2)NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cc1Cl
• InChI: InChI=1S/C26H31Cl2N3O2/c1-2-33-25-10-5-19(16-24(25)28)15-22(18-30-12-3-4-13-30)29-26(32)20-11-14-31(17-20)23-8-6-21(27)7-9-23/h2,5-10,16,20,22H,1,3-4,11-15,17-18H2,(H,29,32)/t20-,22?/m1/s1
• InChIKey: GTOCCAMZLBESIL-PSDZMVHGSA-N
• XLogP: 5.17
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide (CID 134288513) is (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide is C=COc1ccc(CC(CN2CCCC2)NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cc1Cl.

What is the InChIKey of (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is GTOCCAMZLBESIL-PSDZMVHGSA-N. The full InChI is InChI=1S/C26H31Cl2N3O2/c1-2-33-25-10-5-19(16-24(25)28)15-22(18-30-12-3-4-13-30)29-26(32)20-11-14-31(17-20)23-8-6-21(27)7-9-23/h2,5-10,16,20,22H,1,3-4,11-15,17-18H2,(H,29,32)/t20-,22?/m1/s1.

What are the key properties of (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

(3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 488.46 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134288513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).