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

C26H28F6N2O3S — CID 11157278

IUPAC8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCSCN1CC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C26H28F6N2O3S/c1-38-17-34-16-24(37-23(34)35)8-10-33(11-9-24)12-13-36-22(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
InChIKeyOWWKBAVFTDBQQX-UHFFFAOYSA-N
MW562.58 g/mol
LogP6.44
Rot. Bonds8

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

8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 11157278) has the molecular formula C26H28F6N2O3S and a molecular weight of 562.58 g/mol. Its IUPAC name is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID11157278
Molecular FormulaC26H28F6N2O3S
Molecular Weight562.58 g/mol
Exact Mass562.17
IUPAC Name8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCSCN1CC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C26H28F6N2O3S/c1-38-17-34-16-24(37-23(34)35)8-10-33(11-9-24)12-13-36-22(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
InChIKeyOWWKBAVFTDBQQX-UHFFFAOYSA-N
XLogP6.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 56.44
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-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 44444629
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-(4-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 44444643
(3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-N,N-dimethylpyrrolidine-1-carboxamide
CID 44444659
((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)(morpholino)methanone
CID 44444660
4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
1-[(3S,4R)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]ethanone
CID 44444713
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
(2S)-1-(tert-Butoxycarbonyl)-2beta-phenyl-3beta-[3,5-bis(trifluoromethyl)benzyloxy]piperidine
CID 16038143
tert-butyl (2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 135013934
(+)-(2S,3S,4S,5S)-N-(tert-butoxycarbonyl)-3-[3,5-bis-(trifluoromethyl)-phenylmethoxy]-4,5-dimethyl-2-phenyl-pyrrolidine
CID 139056863

Frequently Asked Questions

What is the IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 11157278) is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CSCN1CC2(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-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is OWWKBAVFTDBQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O3S/c1-38-17-34-16-24(37-23(34)35)8-10-33(11-9-24)12-13-36-22(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-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 562.58 g/mol, XLogP of 6.44, 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-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 11157278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).