3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C28H32F3N3O3 — CID 123185818

IUPAC3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCNc2cccc(C(F)(F)F)c2)C2(CCN(CCCc3ccccc3)CC2)OC1=O
InChIInChI=1S/C28H32F3N3O3/c1-20-24(25(35)33-15-14-32-23-11-5-10-22(19-23)28(29,30)31)27(37-26(20)36)12-17-34(18-13-27)16-6-9-21-7-3-2-4-8-21/h2-5,7-8,10-11,19,32H,6,9,12-18H2,1H3,(H,33,35)
InChIKeyHHFGOGPLXMARSP-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.57
Rot. Bonds9

About 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 123185818) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID123185818
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCNc2cccc(C(F)(F)F)c2)C2(CCN(CCCc3ccccc3)CC2)OC1=O
InChIInChI=1S/C28H32F3N3O3/c1-20-24(25(35)33-15-14-32-23-11-5-10-22(19-23)28(29,30)31)27(37-26(20)36)12-17-34(18-13-27)16-6-9-21-7-3-2-4-8-21/h2-5,7-8,10-11,19,32H,6,9,12-18H2,1H3,(H,33,35)
InChIKeyHHFGOGPLXMARSP-UHFFFAOYSA-N
XLogP4.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-oxo-8-(oxolan-3-ylmethyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 123433893
8-ethyl-3-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 70813820
8-ethylsulfonyl-3-methyl-2-oxo-N-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789876
8-benzyl-N-(3-fluorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757913
8-benzyl-N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 46275263
8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 162558684
8-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906739
4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
CID 56551539
8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 46275269
8-ethyl-3,8-dimethyl-2-oxo-N-[4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 162590777
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910754

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 123185818) is 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)NCCNc2cccc(C(F)(F)F)c2)C2(CCN(CCCc3ccccc3)CC2)OC1=O.
What is the InChIKey of 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is HHFGOGPLXMARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-20-24(25(35)33-15-14-32-23-11-5-10-22(19-23)28(29,30)31)27(37-26(20)36)12-17-34(18-13-27)16-6-9-21-7-3-2-4-8-21/h2-5,7-8,10-11,19,32H,6,9,12-18H2,1H3,(H,33,35).
What are the key properties of 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-8-(3-phenylpropyl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 123185818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).