benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate

C31H34F2N4O2 — CID 46881965

About benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate

benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate (PubChem CID 46881965) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate
• PubChem CID: 46881965
• Molecular Formula: C31H34F2N4O2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate
• SMILES: N#CCN(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H34F2N4O2/c32-28-12-8-26(9-13-28)30(27-10-14-29(33)15-11-27)36-22-20-35(21-23-36)17-4-5-18-37(19-16-34)31(38)39-24-25-6-2-1-3-7-25/h1-3,6-15,30H,4-5,17-24H2
• InChIKey: KBDYJFNXFJPZLV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 59.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate?

The IUPAC name of benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate (CID 46881965) is benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate.

What is the SMILES notation for benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate?

The canonical SMILES for benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate is N#CCN(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate?

The InChIKey is KBDYJFNXFJPZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c32-28-12-8-26(9-13-28)30(27-10-14-29(33)15-11-27)36-22-20-35(21-23-36)17-4-5-18-37(19-16-34)31(38)39-24-25-6-2-1-3-7-25/h1-3,6-15,30H,4-5,17-24H2.

What are the key properties of benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate?

benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate has a molecular weight of 532.64 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-N-(cyanomethyl)carbamate is sourced from PubChem (CID 46881965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).