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

C32H30Cl2F6N2O2 — CID 15391245

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one (PubChem CID 15391245) has the molecular formula C32H30Cl2F6N2O2 and a molecular weight of 659.50 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one
• PubChem CID: 15391245
• Molecular Formula: C32H30Cl2F6N2O2
• Molecular Weight: 659.50 g/mol
• Exact Mass: 658.16
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one
• SMILES: O=C1OCC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H30Cl2F6N2O2/c33-27-7-6-24(17-28(27)34)30(10-13-41-11-8-23(9-12-41)22-4-2-1-3-5-22)19-42(29(43)44-20-30)18-21-14-25(31(35,36)37)16-26(15-21)32(38,39)40/h1-7,14-17,23H,8-13,18-20H2
• InChIKey: AQUHXOVFPNZDKK-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.50
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one (CID 15391245) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one is O=C1OCC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is AQUHXOVFPNZDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F6N2O2/c33-27-7-6-24(17-28(27)34)30(10-13-41-11-8-23(9-12-41)22-4-2-1-3-5-22)19-42(29(43)44-20-30)18-21-14-25(31(35,36)37)16-26(15-21)32(38,39)40/h1-7,14-17,23H,8-13,18-20H2.

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 659.50 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 15391245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).