butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate

C33H41Cl2N3O4 — CID 67522807

About butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate

butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate (PubChem CID 67522807) has the molecular formula C33H41Cl2N3O4 and a molecular weight of 614.61 g/mol. Its IUPAC name is butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 67522807
• Molecular Formula: C33H41Cl2N3O4
• Molecular Weight: 614.61 g/mol
• Exact Mass: 613.25
• IUPAC Name: butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)c2ccc(-c3cc(Cl)c(CC4CCN(C5CCCCC5)C4=O)c(Cl)c3)cc2)CC1
• InChI: InChI=1S/C33H41Cl2N3O4/c1-2-3-19-42-33(41)37-17-15-36(16-18-37)31(39)24-11-9-23(10-12-24)26-21-29(34)28(30(35)22-26)20-25-13-14-38(32(25)40)27-7-5-4-6-8-27/h9-12,21-22,25,27H,2-8,13-20H2,1H3
• InChIKey: WUHPFZUFRVQNJT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate (CID 67522807) is butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccc(-c3cc(Cl)c(CC4CCN(C5CCCCC5)C4=O)c(Cl)c3)cc2)CC1.

What is the InChIKey of butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate?

The InChIKey is WUHPFZUFRVQNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N3O4/c1-2-3-19-42-33(41)37-17-15-36(16-18-37)31(39)24-11-9-23(10-12-24)26-21-29(34)28(30(35)22-26)20-25-13-14-38(32(25)40)27-7-5-4-6-8-27/h9-12,21-22,25,27H,2-8,13-20H2,1H3.

What are the key properties of butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate?

butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 614.61 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67522807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).