[9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

C32H35F3N4O3 — CID 70143477

About [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

[9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70143477) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 70143477
• Molecular Formula: C32H35F3N4O3
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.27
• IUPAC Name: [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
• SMILES: O=C(NCC(F)(F)F)OC1(CCCCN2CCN(C(=O)NCc3ccccc3)CC2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C32H35F3N4O3/c33-32(34,35)23-37-30(41)42-31(27-14-6-4-12-25(27)26-13-5-7-15-28(26)31)16-8-9-17-38-18-20-39(21-19-38)29(40)36-22-24-10-2-1-3-11-24/h1-7,10-15H,8-9,16-23H2,(H,36,40)(H,37,41)
• InChIKey: FMOGXGVGALJGSP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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 [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 70143477) is [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC1(CCCCN2CCN(C(=O)NCc3ccccc3)CC2)c2ccccc2-c2ccccc21.

What is the InChIKey of [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is FMOGXGVGALJGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c33-32(34,35)23-37-30(41)42-31(27-14-6-4-12-25(27)26-13-5-7-15-28(26)31)16-8-9-17-38-18-20-39(21-19-38)29(40)36-22-24-10-2-1-3-11-24/h1-7,10-15H,8-9,16-23H2,(H,36,40)(H,37,41).

What are the key properties of [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

[9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 580.65 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70143477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).