N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide

C33H37F6N3O2 — CID 162576642

About N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide

N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide (PubChem CID 162576642) has the molecular formula C33H37F6N3O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide.

Molecular Properties

• Compound Name: N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide
• PubChem CID: 162576642
• Molecular Formula: C33H37F6N3O2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.28
• IUPAC Name: N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide
• SMILES: O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)C3=C(CCCC3)c3ccccc32)CC1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C33H37F6N3O2/c34-32(35,36)21-40-30(44)31(27-9-3-1-7-25(27)26-8-2-4-10-28(26)31)17-5-6-18-42-19-15-24(16-20-42)41-29(43)22-11-13-23(14-12-22)33(37,38)39/h1,3,7,9,11-14,24H,2,4-6,8,10,15-21H2,(H,40,44)(H,41,43)
• InChIKey: QHDRHZFBSWHNOQ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	7.03
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 N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide?

The IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide (CID 162576642) is N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide.

What is the SMILES notation for N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide?

The canonical SMILES for N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)C3=C(CCCC3)c3ccccc32)CC1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide?

The InChIKey is QHDRHZFBSWHNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N3O2/c34-32(35,36)21-40-30(44)31(27-9-3-1-7-25(27)26-8-2-4-10-28(26)31)17-5-6-18-42-19-15-24(16-20-42)41-29(43)22-11-13-23(14-12-22)33(37,38)39/h1,3,7,9,11-14,24H,2,4-6,8,10,15-21H2,(H,40,44)(H,41,43).

What are the key properties of N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide?

N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide has a molecular weight of 621.67 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide is sourced from PubChem (CID 162576642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).