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

C32H31Cl2F6N3O2 — CID 15886670

IUPAC5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CCN2CCC(Nc3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31Cl2F6N3O2/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
InChIKeyKOCFZJUHDBKOTQ-UHFFFAOYSA-N
MW674.51 g/mol
LogP8.89
Rot. Bonds8

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

5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one (PubChem CID 15886670) has the molecular formula C32H31Cl2F6N3O2 and a molecular weight of 674.51 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.

Molecular Properties

Compound Name5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
PubChem CID15886670
Molecular FormulaC32H31Cl2F6N3O2
Molecular Weight674.51 g/mol
Exact Mass673.17
IUPAC Name5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CCN2CCC(Nc3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31Cl2F6N3O2/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
InChIKeyKOCFZJUHDBKOTQ-UHFFFAOYSA-N
XLogP8.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.51
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
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 (CID 15886670) is 5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one.
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?
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 is 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?
The InChIKey is KOCFZJUHDBKOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2F6N3O2/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.
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?
5-[2-(4-anilinopiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one has a molecular weight of 674.51 g/mol, XLogP of 8.89, 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 is sourced from PubChem (CID 15886670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).