2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide

C33H35F3N4O4 — CID 22891072

About 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide

2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide (PubChem CID 22891072) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide.

Molecular Properties

• Compound Name: 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide
• PubChem CID: 22891072
• Molecular Formula: C33H35F3N4O4
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.26
• IUPAC Name: 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide
• SMILES: NC(=O)CCC(NC(=O)c1ccccc1)C(=O)NCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H35F3N4O4/c34-33(35,36)21-39-31(44)32(25-15-7-5-13-23(25)24-14-6-8-16-26(24)32)19-9-2-10-20-38-30(43)27(17-18-28(37)41)40-29(42)22-11-3-1-4-12-22/h1,3-8,11-16,27H,2,9-10,17-21H2,(H2,37,41)(H,38,43)(H,39,44)(H,40,42)
• InChIKey: XFPBHBUVYNRQKZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
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 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide?

The IUPAC name of 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide (CID 22891072) is 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide.

What is the SMILES notation for 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide?

The canonical SMILES for 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide is NC(=O)CCC(NC(=O)c1ccccc1)C(=O)NCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21.

What is the InChIKey of 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide?

The InChIKey is XFPBHBUVYNRQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c34-33(35,36)21-39-31(44)32(25-15-7-5-13-23(25)24-14-6-8-16-26(24)32)19-9-2-10-20-38-30(43)27(17-18-28(37)41)40-29(42)22-11-3-1-4-12-22/h1,3-8,11-16,27H,2,9-10,17-21H2,(H2,37,41)(H,38,43)(H,39,44)(H,40,42).

What are the key properties of 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide?

2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide has a molecular weight of 608.66 g/mol, XLogP of 4.37, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide is sourced from PubChem (CID 22891072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).