8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C26H28F6N2O4S — CID 11342218

IUPAC8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCS(=O)CN1CC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C26H28F6N2O4S/c1-39(36)17-34-16-24(38-23(34)35)8-10-33(11-9-24)12-13-37-22(18-4-2-6-20(14-18)25(27,28)29)19-5-3-7-21(15-19)26(30,31)32/h2-7,14-15,22H,8-13,16-17H2,1H3
InChIKeyZEQIOBGILIVDOH-UHFFFAOYSA-N
MW578.58 g/mol
LogP5.45
Rot. Bonds8

About 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 11342218) has the molecular formula C26H28F6N2O4S and a molecular weight of 578.58 g/mol. Its IUPAC name is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID11342218
Molecular FormulaC26H28F6N2O4S
Molecular Weight578.58 g/mol
Exact Mass578.17
IUPAC Name8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCS(=O)CN1CC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C26H28F6N2O4S/c1-39(36)17-34-16-24(38-23(34)35)8-10-33(11-9-24)12-13-37-22(18-4-2-6-20(14-18)25(27,28)29)19-5-3-7-21(15-19)26(30,31)32/h2-7,14-15,22H,8-13,16-17H2,1H3
InChIKeyZEQIOBGILIVDOH-UHFFFAOYSA-N
XLogP5.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)(morpholino)methanone
CID 44444660
8-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 9844052
8-[2-[Bis(3,4-difluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 9889329
8-[3-[Bis(3,4-difluorophenyl)methoxy]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10114968
8-[2-[Bis(2,4-difluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10160307
8-[2-[Bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10189578
8-[2-[(3,5-Difluorophenyl)-phenylmethoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10222740
8-[2-[Bis(2,3-difluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10225111
8-[2-[Bis(3,5-difluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10225112
8-[2-[(3,4-Difluorophenyl)-phenylmethoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10272443
8-[2-[(2,5-Difluorophenyl)-phenylmethoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10272444
8-[2-[Phenyl-(3,4,5-trifluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10273632

Frequently Asked Questions

What is the IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 11342218) is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CS(=O)CN1CC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O.
What is the InChIKey of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is ZEQIOBGILIVDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O4S/c1-39(36)17-34-16-24(38-23(34)35)8-10-33(11-9-24)12-13-37-22(18-4-2-6-20(14-18)25(27,28)29)19-5-3-7-21(15-19)26(30,31)32/h2-7,14-15,22H,8-13,16-17H2,1H3.
What are the key properties of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 578.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfinylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 11342218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).