1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone

C22H19F3N2O4 — CID 134795239

IUPAC1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)16-3-1-2-14(10-16)17-12-21(31-26-17)6-8-27(9-7-21)20(28)15-4-5-18-19(11-15)30-13-29-18/h1-5,10-11H,6-9,12-13H2
InChIKeyWMYDSDBKCRIXOP-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.23
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone

1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (PubChem CID 134795239) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
PubChem CID134795239
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)16-3-1-2-14(10-16)17-12-21(31-26-17)6-8-27(9-7-21)20(28)15-4-5-18-19(11-15)30-13-29-18/h1-5,10-11H,6-9,12-13H2
InChIKeyWMYDSDBKCRIXOP-UHFFFAOYSA-N
XLogP4.23
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134791614
1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870263
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
CID 16682210
CID 16682210
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1'-[3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260579
8-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134795105
1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760343
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 69279350
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69323012

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (CID 134795239) is 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The InChIKey is WMYDSDBKCRIXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c23-22(24,25)16-3-1-2-14(10-16)17-12-21(31-26-17)6-8-27(9-7-21)20(28)15-4-5-18-19(11-15)30-13-29-18/h1-5,10-11H,6-9,12-13H2.
What are the key properties of 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone has a molecular weight of 432.40 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is sourced from PubChem (CID 134795239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).