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

C21H20F4N2O — CID 134793990

IUPAC9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESFc1ccc(CN2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H20F4N2O/c22-18-7-5-15(6-8-18)13-27-10-2-9-20(14-27)12-19(26-28-20)16-3-1-4-17(11-16)21(23,24)25/h1,3-8,11H,2,9-10,12-14H2
InChIKeyMTZVGJFNRITTPU-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.00
Rot. Bonds3

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

9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (PubChem CID 134793990) has the molecular formula C21H20F4N2O and a molecular weight of 392.40 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
PubChem CID134793990
Molecular FormulaC21H20F4N2O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESFc1ccc(CN2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H20F4N2O/c22-18-7-5-15(6-8-18)13-27-10-2-9-20(14-27)12-19(26-28-20)16-3-1-4-17(11-16)21(23,24)25/h1,3-8,11H,2,9-10,12-14H2
InChIKeyMTZVGJFNRITTPU-UHFFFAOYSA-N
XLogP5.00
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (CID 134793990) is 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is Fc1ccc(CN2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is MTZVGJFNRITTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O/c22-18-7-5-15(6-8-18)13-27-10-2-9-20(14-27)12-19(26-28-20)16-3-1-4-17(11-16)21(23,24)25/h1,3-8,11H,2,9-10,12-14H2.
What are the key properties of 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene has a molecular weight of 392.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134793990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).