(2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C31H39F3N4O2 — CID 54532459

About (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 54532459) has the molecular formula C31H39F3N4O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 54532459
• Molecular Formula: C31H39F3N4O2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.30
• IUPAC Name: (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: CN1CCC[C@H]1C(=O)NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1
• InChI: InChI=1S/C31H39F3N4O2/c1-37-17-8-13-27(37)28(39)36-22-14-19-38(20-15-22)18-7-6-16-30(29(40)35-21-31(32,33)34)25-11-4-2-9-23(25)24-10-3-5-12-26(24)30/h2-5,9-12,22,27H,6-8,13-21H2,1H3,(H,35,40)(H,36,39)/t27-/m0/s1
• InChIKey: YXLZYVQMNWDBAC-MHZLTWQESA-N
• XLogP: 4.48
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.48
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 (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 54532459) is (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1.

What is the InChIKey of (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide?

The InChIKey is YXLZYVQMNWDBAC-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39F3N4O2/c1-37-17-8-13-27(37)28(39)36-22-14-19-38(20-15-22)18-7-6-16-30(29(40)35-21-31(32,33)34)25-11-4-2-9-23(25)24-10-3-5-12-26(24)30/h2-5,9-12,22,27H,6-8,13-21H2,1H3,(H,35,40)(H,36,39)/t27-/m0/s1.

What are the key properties of (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide?

(2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-methyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54532459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).