8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

C22H23F3N2O2 — CID 134795340

IUPAC8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESCOc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C22H23F3N2O2/c1-28-19-7-5-16(6-8-19)15-27-11-9-21(10-12-27)14-20(26-29-21)17-3-2-4-18(13-17)22(23,24)25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyBFDGIJOTMXPFGC-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.87
Rot. Bonds4

About 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 134795340) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID134795340
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESCOc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C22H23F3N2O2/c1-28-19-7-5-16(6-8-19)15-27-11-9-21(10-12-27)14-20(26-29-21)17-3-2-4-18(13-17)22(23,24)25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyBFDGIJOTMXPFGC-UHFFFAOYSA-N
XLogP4.87
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 134795340) is 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is COc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is BFDGIJOTMXPFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-28-19-7-5-16(6-8-19)15-27-11-9-21(10-12-27)14-20(26-29-21)17-3-2-4-18(13-17)22(23,24)25/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 404.43 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134795340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).