7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene

C21H21F3N2O2 — CID 134788234

IUPAC7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
SMILESCOc1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H21F3N2O2/c1-27-18-7-5-15(6-8-18)13-26-10-9-20(14-26)12-19(25-28-20)16-3-2-4-17(11-16)21(22,23)24/h2-8,11H,9-10,12-14H2,1H3
InChIKeyPLVZMCYXOKQFLB-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.48
Rot. Bonds4

About 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene

7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene (PubChem CID 134788234) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
PubChem CID134788234
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
SMILESCOc1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H21F3N2O2/c1-27-18-7-5-15(6-8-18)13-26-10-9-20(14-26)12-19(25-28-20)16-3-2-4-17(11-16)21(22,23)24/h2-8,11H,9-10,12-14H2,1H3
InChIKeyPLVZMCYXOKQFLB-UHFFFAOYSA-N
XLogP4.48
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134795105
3-benzyl-9-[(4-methoxyphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794834
(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
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
CID 127035403
[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134790637
4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684782
1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 23435945
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 103728549
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
CID 69279831
3-(4-methoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52550888
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene (CID 134788234) is 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene is COc1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The InChIKey is PLVZMCYXOKQFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-27-18-7-5-15(6-8-18)13-26-10-9-20(14-26)12-19(25-28-20)16-3-2-4-17(11-16)21(22,23)24/h2-8,11H,9-10,12-14H2,1H3.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene has a molecular weight of 390.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene is sourced from PubChem (CID 134788234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).