3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C24H30F3N3O3 — CID 66551234

IUPAC3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCN(C(C)C)CC2)OC1=O
InChIInChI=1S/C24H30F3N3O3/c1-16(2)28-9-7-23(8-10-28)20(17(3)22(32)33-23)21(31)30-13-11-29(12-14-30)19-6-4-5-18(15-19)24(25,26)27/h4-6,15-16H,7-14H2,1-3H3
InChIKeyQTBPCMZEYPKPPQ-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.47
Rot. Bonds3

About 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 66551234) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID66551234
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCN(C(C)C)CC2)OC1=O
InChIInChI=1S/C24H30F3N3O3/c1-16(2)28-9-7-23(8-10-28)20(17(3)22(32)33-23)21(31)30-13-11-29(12-14-30)19-6-4-5-18(15-19)24(25,26)27/h4-6,15-16H,7-14H2,1-3H3
InChIKeyQTBPCMZEYPKPPQ-UHFFFAOYSA-N
XLogP3.47
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 70812541
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 10715343
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 20861483
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 123312389
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
(2-methyl-4-phenyl-1,3-oxazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 71511489

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 66551234) is 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCN(C(C)C)CC2)OC1=O.
What is the InChIKey of 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is QTBPCMZEYPKPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-16(2)28-9-7-23(8-10-28)20(17(3)22(32)33-23)21(31)30-13-11-29(12-14-30)19-6-4-5-18(15-19)24(25,26)27/h4-6,15-16H,7-14H2,1-3H3.
What are the key properties of 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 465.52 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66551234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).