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

C32H35Cl4F6N3O3 — CID 21200476

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

5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride (PubChem CID 21200476) has the molecular formula C32H35Cl4F6N3O3 and a molecular weight of 765.45 g/mol. Its IUPAC name is 5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: 5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride
• PubChem CID: 21200476
• Molecular Formula: C32H35Cl4F6N3O3
• Molecular Weight: 765.45 g/mol
• Exact Mass: 763.13
• IUPAC Name: 5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride
• SMILES: Cl.Cl.O.O=C1OCC(CCN2CCC(Nc3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H31Cl2F6N3O2.2ClH.H2O/c33-27-7-6-22(17-28(27)34)30(10-13-42-11-8-26(9-12-42)41-25-4-2-1-3-5-25)19-43(29(44)45-20-30)18-21-14-23(31(35,36)37)16-24(15-21)32(38,39)40;;;/h1-7,14-17,26,41H,8-13,18-20H2;2*1H;1H2
• InChIKey: PSJMVSGYSZTWAM-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 76.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.45
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride (CID 21200476) is 5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride.

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

The canonical SMILES for 5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride is Cl.Cl.O.O=C1OCC(CCN2CCC(Nc3ccccc3)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-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride?

The InChIKey is PSJMVSGYSZTWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2F6N3O2.2ClH.H2O/c33-27-7-6-22(17-28(27)34)30(10-13-42-11-8-26(9-12-42)41-25-4-2-1-3-5-25)19-43(29(44)45-20-30)18-21-14-23(31(35,36)37)16-24(15-21)32(38,39)40;;;/h1-7,14-17,26,41H,8-13,18-20H2;2*1H;1H2.

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

5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride has a molecular weight of 765.45 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrate;dihydrochloride is sourced from PubChem (CID 21200476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).