2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

C34H47Cl2N5O3 — CID 123788402

About 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 123788402) has the molecular formula C34H47Cl2N5O3 and a molecular weight of 644.69 g/mol. Its IUPAC name is 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
• PubChem CID: 123788402
• Molecular Formula: C34H47Cl2N5O3
• Molecular Weight: 644.69 g/mol
• Exact Mass: 643.31
• IUPAC Name: 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
• SMILES: CN(C)C1(c2ccc(Cl)cc2)C(CC(C)(C)C)NC(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)C1c1cccc(Cl)c1
• InChI: InChI=1S/C34H47Cl2N5O3/c1-33(2,3)22-28-34(38(4)5,25-9-11-26(35)12-10-25)30(24-7-6-8-27(36)21-24)31(37-28)32(43)41-15-13-39(14-16-41)23-29(42)40-17-19-44-20-18-40/h6-12,21,28,30-31,37H,13-20,22-23H2,1-5H3
• InChIKey: PVRHLCXVEKCOGI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 123788402) is 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is CN(C)C1(c2ccc(Cl)cc2)C(CC(C)(C)C)NC(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)C1c1cccc(Cl)c1.

What is the InChIKey of 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The InChIKey is PVRHLCXVEKCOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47Cl2N5O3/c1-33(2,3)22-28-34(38(4)5,25-9-11-26(35)12-10-25)30(24-7-6-8-27(36)21-24)31(37-28)32(43)41-15-13-39(14-16-41)23-29(42)40-17-19-44-20-18-40/h6-12,21,28,30-31,37H,13-20,22-23H2,1-5H3.

What are the key properties of 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 644.69 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 123788402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).