5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride

C33H33Cl3F6N2O2 — CID 21200478

About 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride

5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 21200478) has the molecular formula C33H33Cl3F6N2O2 and a molecular weight of 709.99 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride
• PubChem CID: 21200478
• Molecular Formula: C33H33Cl3F6N2O2
• Molecular Weight: 709.99 g/mol
• Exact Mass: 708.15
• IUPAC Name: 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride
• SMILES: Cl.O=C1OCC(CCN2CCC(Cc3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H32Cl2F6N2O2.ClH/c34-28-7-6-25(18-29(28)35)31(10-13-42-11-8-23(9-12-42)14-22-4-2-1-3-5-22)20-43(30(44)45-21-31)19-24-15-26(32(36,37)38)17-27(16-24)33(39,40)41;/h1-7,15-18,23H,8-14,19-21H2;1H
• InChIKey: VDPHXROXDHRQBP-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.99
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride?

The IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 21200478) is 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride.

What is the SMILES notation for 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride?

The canonical SMILES for 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1OCC(CCN2CCC(Cc3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride?

The InChIKey is VDPHXROXDHRQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2F6N2O2.ClH/c34-28-7-6-25(18-29(28)35)31(10-13-42-11-8-23(9-12-42)14-22-4-2-1-3-5-22)20-43(30(44)45-21-31)19-24-15-26(32(36,37)38)17-27(16-24)33(39,40)41;/h1-7,15-18,23H,8-14,19-21H2;1H.

What are the key properties of 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride?

5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 709.99 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 21200478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).