9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide

C38H46F3N3O2 — CID 163583130

About 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide

9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide (PubChem CID 163583130) has the molecular formula C38H46F3N3O2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide
• PubChem CID: 163583130
• Molecular Formula: C38H46F3N3O2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.35
• IUPAC Name: 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide
• SMILES: O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)C3=C(C=CCC3)c3ccccc32)CC1)C1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C38H46F3N3O2/c39-38(40,41)26-42-36(46)37(33-18-8-6-15-30(33)31-16-7-9-19-34(31)37)22-10-11-23-44-24-20-28(21-25-44)43-35(45)32-17-5-4-14-29(32)27-12-2-1-3-13-27/h1-3,6-8,12-13,15-16,18,28-29,32H,4-5,9-11,14,17,19-26H2,(H,42,46)(H,43,45)/t29-,32?,37?/m0/s1
• InChIKey: GJFXKINCRVNWIJ-JXOUPMOCSA-N
• XLogP: 7.45
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide?

The IUPAC name of 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide (CID 163583130) is 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide?

The canonical SMILES for 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)C3=C(C=CCC3)c3ccccc32)CC1)C1CCCC[C@H]1c1ccccc1.

What is the InChIKey of 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide?

The InChIKey is GJFXKINCRVNWIJ-JXOUPMOCSA-N. The full InChI is InChI=1S/C38H46F3N3O2/c39-38(40,41)26-42-36(46)37(33-18-8-6-15-30(33)31-16-7-9-19-34(31)37)22-10-11-23-44-24-20-28(21-25-44)43-35(45)32-17-5-4-14-29(32)27-12-2-1-3-13-27/h1-3,6-8,12-13,15-16,18,28-29,32H,4-5,9-11,14,17,19-26H2,(H,42,46)(H,43,45)/t29-,32?,37?/m0/s1.

What are the key properties of 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide?

9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide has a molecular weight of 633.80 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide is sourced from PubChem (CID 163583130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).