1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide

C36H41F3N4O3 — CID 10189527

About 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide

1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide (PubChem CID 10189527) has the molecular formula C36H41F3N4O3 and a molecular weight of 634.74 g/mol. Its IUPAC name is 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide
• PubChem CID: 10189527
• Molecular Formula: C36H41F3N4O3
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.31
• IUPAC Name: 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide
• SMILES: O=C(CCNC(=O)C1CCCCN1Cc1ccccc1)NCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H41F3N4O3/c37-36(38,39)25-42-34(46)35(29-16-6-4-14-27(29)28-15-5-7-17-30(28)35)20-9-10-21-40-32(44)19-22-41-33(45)31-18-8-11-23-43(31)24-26-12-2-1-3-13-26/h1-7,12-17,31H,8-11,18-25H2,(H,40,44)(H,41,45)(H,42,46)
• InChIKey: NNLVIYWHJAPXPB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
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 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide?

The IUPAC name of 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide (CID 10189527) is 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide.

What is the SMILES notation for 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide?

The canonical SMILES for 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide is O=C(CCNC(=O)C1CCCCN1Cc1ccccc1)NCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21.

What is the InChIKey of 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide?

The InChIKey is NNLVIYWHJAPXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N4O3/c37-36(38,39)25-42-34(46)35(29-16-6-4-14-27(29)28-15-5-7-17-30(28)35)20-9-10-21-40-32(44)19-22-41-33(45)31-18-8-11-23-43(31)24-26-12-2-1-3-13-26/h1-7,12-17,31H,8-11,18-25H2,(H,40,44)(H,41,45)(H,42,46).

What are the key properties of 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide?

1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide has a molecular weight of 634.74 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide is sourced from PubChem (CID 10189527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).