bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate

C66H68F12N2O8 — CID 57307204

About bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate

bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate (PubChem CID 57307204) has the molecular formula C66H68F12N2O8 and a molecular weight of 1245.25 g/mol. Its IUPAC name is bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate.

Molecular Properties

• Compound Name: bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate
• PubChem CID: 57307204
• Molecular Formula: C66H68F12N2O8
• Molecular Weight: 1245.25 g/mol
• Exact Mass: 1244.48
• IUPAC Name: bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate
• SMILES: CCc1cccc(OCC(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)OC(=O)C(=O)OC(COc2cccc(CC)c2)CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)c1
• InChI: InChI=1S/C66H68F12N2O8/c1-3-45-13-11-19-55(33-45)85-41-57(37-79-25-21-61(22-26-79,49-15-7-5-8-16-49)43-83-39-47-29-51(63(67,68)69)35-52(30-47)64(70,71)72)87-59(81)60(82)88-58(42-86-56-20-12-14-46(4-2)34-56)38-80-27-23-62(24-28-80,50-17-9-6-10-18-50)44-84-40-48-31-53(65(73,74)75)36-54(32-48)66(76,77)78/h5-20,29-36,57-58H,3-4,21-28,37-44H2,1-2H3
• InChIKey: KHNZYHADIIXUOF-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 96.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1245.25
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate?

The IUPAC name of bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate (CID 57307204) is bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate.

What is the SMILES notation for bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate?

The canonical SMILES for bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate is CCc1cccc(OCC(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)OC(=O)C(=O)OC(COc2cccc(CC)c2)CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)c1.

What is the InChIKey of bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate?

The InChIKey is KHNZYHADIIXUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68F12N2O8/c1-3-45-13-11-19-55(33-45)85-41-57(37-79-25-21-61(22-26-79,49-15-7-5-8-16-49)43-83-39-47-29-51(63(67,68)69)35-52(30-47)64(70,71)72)87-59(81)60(82)88-58(42-86-56-20-12-14-46(4-2)34-56)38-80-27-23-62(24-28-80,50-17-9-6-10-18-50)44-84-40-48-31-53(65(73,74)75)36-54(32-48)66(76,77)78/h5-20,29-36,57-58H,3-4,21-28,37-44H2,1-2H3.

What are the key properties of bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate?

bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate has a molecular weight of 1245.25 g/mol, XLogP of 14.67, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate is sourced from PubChem (CID 57307204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).