9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

C22H23F3N2O2 — CID 134787294

IUPAC9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCOc1ccc(CN2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C22H23F3N2O2/c1-28-19-8-6-16(7-9-19)14-27-11-3-10-21(15-27)13-20(26-29-21)17-4-2-5-18(12-17)22(23,24)25/h2,4-9,12H,3,10-11,13-15H2,1H3
InChIKeyLFSHKONAUHWPCF-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.87
Rot. Bonds4

About 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (PubChem CID 134787294) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
PubChem CID134787294
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCOc1ccc(CN2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C22H23F3N2O2/c1-28-19-8-6-16(7-9-19)14-27-11-3-10-21(15-27)13-20(26-29-21)17-4-2-5-18(12-17)22(23,24)25/h2,4-9,12H,3,10-11,13-15H2,1H3
InChIKeyLFSHKONAUHWPCF-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 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (CID 134787294) is 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is COc1ccc(CN2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is LFSHKONAUHWPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-28-19-8-6-16(7-9-19)14-27-11-3-10-21(15-27)13-20(26-29-21)17-4-2-5-18(12-17)22(23,24)25/h2,4-9,12H,3,10-11,13-15H2,1H3.
What are the key properties of 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-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 9-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134787294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).