[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone

C22H21F3N2O3 — CID 134790637

IUPAC[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C2=NOC3(CCCN(C(=O)c4ccc(C(F)(F)F)cc4)C3)C2)cc1
InChIInChI=1S/C22H21F3N2O3/c1-29-18-9-5-15(6-10-18)19-13-21(30-26-19)11-2-12-27(14-21)20(28)16-3-7-17(8-4-16)22(23,24)25/h3-10H,2,11-14H2,1H3
InChIKeyXFYWZWHPXBPQQM-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.51
Rot. Bonds3

About [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone

[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134790637) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134790637
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C2=NOC3(CCCN(C(=O)c4ccc(C(F)(F)F)cc4)C3)C2)cc1
InChIInChI=1S/C22H21F3N2O3/c1-29-18-9-5-15(6-10-18)19-13-21(30-26-19)11-2-12-27(14-21)20(28)16-3-7-17(8-4-16)22(23,24)25/h3-10H,2,11-14H2,1H3
InChIKeyXFYWZWHPXBPQQM-UHFFFAOYSA-N
XLogP4.51
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(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
phenyl-(3-pyridin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)methanone
CID 134787749
[4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone
CID 171683984
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
CID 134787498
CID 134787498
7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
CID 134788234
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-cyclohexylcarbamate
CID 69278783
phenyl-(3-propan-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)methanone
CID 134789259
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134790637) is [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(C2=NOC3(CCCN(C(=O)c4ccc(C(F)(F)F)cc4)C3)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is XFYWZWHPXBPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-29-18-9-5-15(6-10-18)19-13-21(30-26-19)11-2-12-27(14-21)20(28)16-3-7-17(8-4-16)22(23,24)25/h3-10H,2,11-14H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 418.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134790637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).