butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

C37H45F3N2O3 — CID 22995586

About butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (PubChem CID 22995586) has the molecular formula C37H45F3N2O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.

Molecular Properties

• Compound Name: butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
• PubChem CID: 22995586
• Molecular Formula: C37H45F3N2O3
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.34
• IUPAC Name: butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
• SMILES: CCCCOC(=O)CC(CC)(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C37H45F3N2O3/c1-3-5-26-45-34(43)27-36(4-2,29-12-7-6-8-13-29)22-11-23-42-24-20-31(21-25-42)41-35(44)33-15-10-9-14-32(33)28-16-18-30(19-17-28)37(38,39)40/h6-10,12-19,31H,3-5,11,20-27H2,1-2H3,(H,41,44)
• InChIKey: HPIAXKXYXMIPBP-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
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 butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?

The IUPAC name of butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (CID 22995586) is butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.

What is the SMILES notation for butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?

The canonical SMILES for butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is CCCCOC(=O)CC(CC)(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.

What is the InChIKey of butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?

The InChIKey is HPIAXKXYXMIPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N2O3/c1-3-5-26-45-34(43)27-36(4-2,29-12-7-6-8-13-29)22-11-23-42-24-20-31(21-25-42)41-35(44)33-15-10-9-14-32(33)28-16-18-30(19-17-28)37(38,39)40/h6-10,12-19,31H,3-5,11,20-27H2,1-2H3,(H,41,44).

What are the key properties of butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?

butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate has a molecular weight of 622.77 g/mol, XLogP of 8.43, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is sourced from PubChem (CID 22995586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).