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

C32H31Cl3F6N2O2 — CID 21200581

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1OCC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30Cl2F6N2O2.ClH/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;1H
InChIKeyCXQZDSZRBMLJNC-UHFFFAOYSA-N
MW695.96 g/mol
LogP9.61
Rot. Bonds7

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one;hydrochloride (PubChem CID 21200581) has the molecular formula C32H31Cl3F6N2O2 and a molecular weight of 695.96 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;hydrochloride.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one;hydrochloride
PubChem CID21200581
Molecular FormulaC32H31Cl3F6N2O2
Molecular Weight695.96 g/mol
Exact Mass694.14
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1OCC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30Cl2F6N2O2.ClH/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;1H
InChIKeyCXQZDSZRBMLJNC-UHFFFAOYSA-N
XLogP9.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.96
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-[2-(4-Benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 15886669
5-[2-(4-Anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 15886670
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 15886676
3-[3,5-Bis(trifluoromethyl)benzyl]-5-(3,4-dichlorophenyl)-5-[2-(methanesulfonyloxy)ethyl]tetrahydro-2H-1,3-oxazin-2-one
CID 15886677
5-(3,4-Dichlorophenyl)-5-[2-[4-phenyl-1-azoniabicyclo[2.2.2]oct-1-yl]ethyl]-3-[3,5-bis(trifluoromethyl)benzyl]tetrahydro-2H-1,3-oxazin-2-one chloride
CID 19591360
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one
CID 19591361
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazolidin-2-one
CID 19591368
5-[2-[4-Benzyl-1-azoniabicyclo[2.2.2]oct-1-yl]ethyl]-5-(3,4-dichlorophenyl)-3-[3,5-bis(trifluoromethyl)benzyl]oxazolidin-2-one chloride monohydrate
CID 19591404
5-[2-(4-Benzyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 19591405
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one
CID 21200461
5-[2-(4-Anilinopiperid-1-yl)ethyl]-3-[3,5-bis(trifluoromethyl)benzyl]-5-(3,4-dichlorophenyl)-tetrahydro-2H-1,3-oxazin-2-one dihydrochloride monohydrate
CID 21200476

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;hydrochloride?
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;hydrochloride (CID 21200581) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is CXQZDSZRBMLJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F6N2O2.ClH/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;1H.
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;hydrochloride?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 695.96 g/mol, XLogP of 9.61, 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;hydrochloride is sourced from PubChem (CID 21200581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).