(1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone

C43H63F6N3O2 — CID 87692396

About (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone

(1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone (PubChem CID 87692396) has the molecular formula C43H63F6N3O2 and a molecular weight of 767.98 g/mol. Its IUPAC name is (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
• PubChem CID: 87692396
• Molecular Formula: C43H63F6N3O2
• Molecular Weight: 767.98 g/mol
• Exact Mass: 767.48
• IUPAC Name: (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
• SMILES: CCCCCCCCCCCCCCCCN1CCC(C(=O)N2CC[C@@H](OCc3cc(NCC(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1
• InChI: InChI=1S/C43H63F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-51-25-21-36(22-26-51)41(53)52-27-23-40(39(31-52)35-19-16-15-17-20-35)54-32-34-28-37(43(47,48)49)30-38(29-34)50-33-42(44,45)46/h15-17,19-20,28-30,36,39-40,50H,2-14,18,21-27,31-33H2,1H3/t39-,40-/m1/s1
• InChIKey: VLQOYKIIDQCYBW-XRSDMRJBSA-N
• XLogP: 11.77
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.98
LogP ≤ 5	11.77
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 (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?

The IUPAC name of (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone (CID 87692396) is (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone.

What is the SMILES notation for (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?

The canonical SMILES for (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone is CCCCCCCCCCCCCCCCN1CCC(C(=O)N2CC[C@@H](OCc3cc(NCC(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1.

What is the InChIKey of (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?

The InChIKey is VLQOYKIIDQCYBW-XRSDMRJBSA-N. The full InChI is InChI=1S/C43H63F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-51-25-21-36(22-26-51)41(53)52-27-23-40(39(31-52)35-19-16-15-17-20-35)54-32-34-28-37(43(47,48)49)30-38(29-34)50-33-42(44,45)46/h15-17,19-20,28-30,36,39-40,50H,2-14,18,21-27,31-33H2,1H3/t39-,40-/m1/s1.

What are the key properties of (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?

(1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone has a molecular weight of 767.98 g/mol, XLogP of 11.77, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hexadecylpiperidin-4-yl)-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 87692396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).