3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one

C22H25F3N2O3 — CID 10622129

IUPAC3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H25F3N2O3/c1-15-18(21(30-20(15)29)8-3-2-4-9-21)19(28)27-12-10-26(11-13-27)17-7-5-6-16(14-17)22(23,24)25/h5-7,14H,2-4,8-13H2,1H3
InChIKeyKEZPHDWTPLEKMC-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.93
Rot. Bonds2

About 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one

3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 10622129) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID10622129
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H25F3N2O3/c1-15-18(21(30-20(15)29)8-3-2-4-9-21)19(28)27-12-10-26(11-13-27)17-7-5-6-16(14-17)22(23,24)25/h5-7,14H,2-4,8-13H2,1H3
InChIKeyKEZPHDWTPLEKMC-UHFFFAOYSA-N
XLogP3.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one 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 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one (CID 10622129) is 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is KEZPHDWTPLEKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-15-18(21(30-20(15)29)8-3-2-4-9-21)19(28)27-12-10-26(11-13-27)17-7-5-6-16(14-17)22(23,24)25/h5-7,14H,2-4,8-13H2,1H3.
What are the key properties of 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one?
3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 422.45 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 10622129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).