2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C22H28F6N2O4 — CID 155868091

IUPAC2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27F3N2O2.C2HF3O2/c1-15(2)10-25-13-19(9-18(25)26)12-24(6-7-27-14-19)11-16-4-3-5-17(8-16)20(21,22)23;3-2(4,5)1(6)7/h3-5,8,15H,6-7,9-14H2,1-2H3;(H,6,7)
InChIKeyQFXFHIPKJVDIGB-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.05
Rot. Bonds4

About 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155868091) has the molecular formula C22H28F6N2O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155868091
Molecular FormulaC22H28F6N2O4
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC Name2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27F3N2O2.C2HF3O2/c1-15(2)10-25-13-19(9-18(25)26)12-24(6-7-27-14-19)11-16-4-3-5-17(8-16)20(21,22)23;3-2(4,5)1(6)7/h3-5,8,15H,6-7,9-14H2,1-2H3;(H,6,7)
InChIKeyQFXFHIPKJVDIGB-UHFFFAOYSA-N
XLogP4.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131681594
10-benzyl-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679011
2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867923
10-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678902
10-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131681265
2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868184
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155867921
2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 171692772
[2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 134806787
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155868091) is 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(C)CN1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is QFXFHIPKJVDIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2.C2HF3O2/c1-15(2)10-25-13-19(9-18(25)26)12-24(6-7-27-14-19)11-16-4-3-5-17(8-16)20(21,22)23;3-2(4,5)1(6)7/h3-5,8,15H,6-7,9-14H2,1-2H3;(H,6,7).
What are the key properties of 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 498.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).