9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one

C18H20F6N2O3 — CID 134805763

IUPAC9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one
SMILESO=C1COCC2(CN(CCC(F)(F)F)C2)CN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H20F6N2O3/c19-17(20,21)4-5-25-9-16(10-25)11-26(15(27)8-28-12-16)7-13-2-1-3-14(6-13)29-18(22,23)24/h1-3,6H,4-5,7-12H2
InChIKeyDZVVAYZPBRGPMP-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.20
Rot. Bonds5

About 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one

9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one (PubChem CID 134805763) has the molecular formula C18H20F6N2O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one.

Molecular Properties

Compound Name9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one
PubChem CID134805763
Molecular FormulaC18H20F6N2O3
Molecular Weight426.36 g/mol
Exact Mass426.14
IUPAC Name9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one
SMILESO=C1COCC2(CN(CCC(F)(F)F)C2)CN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H20F6N2O3/c19-17(20,21)4-5-25-9-16(10-25)11-26(15(27)8-28-12-16)7-13-2-1-3-14(6-13)29-18(22,23)24/h1-3,6H,4-5,7-12H2
InChIKeyDZVVAYZPBRGPMP-UHFFFAOYSA-N
XLogP3.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 70101920
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692
2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone
CID 163769932
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline
CID 144537667
(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 137338024
4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70784652
(4aS,9aS)-4-benzyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805514
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
10-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131681265
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
9-[2-(3-methoxyphenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
CID 72939057
(5R)-7-[(3-methoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25395770

Frequently Asked Questions

What is the IUPAC name of 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The IUPAC name of 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one (CID 134805763) is 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one.
What is the SMILES notation for 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The canonical SMILES for 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one is O=C1COCC2(CN(CCC(F)(F)F)C2)CN1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The InChIKey is DZVVAYZPBRGPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O3/c19-17(20,21)4-5-25-9-16(10-25)11-26(15(27)8-28-12-16)7-13-2-1-3-14(6-13)29-18(22,23)24/h1-3,6H,4-5,7-12H2.
What are the key properties of 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one has a molecular weight of 426.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one is sourced from PubChem (CID 134805763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).