formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one

C24H30F3N3O5 — CID 178167526

IUPACformic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one
SMILESC=CC(=O)N1CCN(CC(=O)N2CCCC2)C(=O)C12CC2.Cc1cccc(C(F)(F)F)c1.O=CO
InChIInChI=1S/C15H21N3O3.C8H7F3.CH2O2/c1-2-12(19)18-10-9-17(14(21)15(18)5-6-15)11-13(20)16-7-3-4-8-16;1-6-3-2-4-7(5-6)8(9,10)11;2-1-3/h2H,1,3-11H2;2-5H,1H3;1H,(H,2,3)
InChIKeyQZRLZSOIBOFEGT-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.71
Rot. Bonds3

About formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one

formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one (PubChem CID 178167526) has the molecular formula C24H30F3N3O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one.

Molecular Properties

Compound Nameformic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one
PubChem CID178167526
Molecular FormulaC24H30F3N3O5
Molecular Weight497.51 g/mol
Exact Mass497.21
IUPAC Nameformic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one
SMILESC=CC(=O)N1CCN(CC(=O)N2CCCC2)C(=O)C12CC2.Cc1cccc(C(F)(F)F)c1.O=CO
InChIInChI=1S/C15H21N3O3.C8H7F3.CH2O2/c1-2-12(19)18-10-9-17(14(21)15(18)5-6-15)11-13(20)16-7-3-4-8-16;1-6-3-2-4-7(5-6)8(9,10)11;2-1-3/h2H,1,3-11H2;2-5H,1H3;1H,(H,2,3)
InChIKeyQZRLZSOIBOFEGT-UHFFFAOYSA-N
XLogP2.71
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid
CID 178167887
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
acetaldehyde;5-acetyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-5,8-diazaspiro[3.5]nonan-9-one;propane
CID 178168061
2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 178167651
ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate
CID 178167875
7-(2-hydroxyethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one
CID 178167742
1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one
CID 67357691
1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568432
1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412697
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568306
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722

Frequently Asked Questions

What is the IUPAC name of formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one?
The IUPAC name of formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one (CID 178167526) is formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one.
What is the SMILES notation for formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one?
The canonical SMILES for formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one is C=CC(=O)N1CCN(CC(=O)N2CCCC2)C(=O)C12CC2.Cc1cccc(C(F)(F)F)c1.O=CO.
What is the InChIKey of formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one?
The InChIKey is QZRLZSOIBOFEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.C8H7F3.CH2O2/c1-2-12(19)18-10-9-17(14(21)15(18)5-6-15)11-13(20)16-7-3-4-8-16;1-6-3-2-4-7(5-6)8(9,10)11;2-1-3/h2H,1,3-11H2;2-5H,1H3;1H,(H,2,3).
What are the key properties of formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one?
formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one has a molecular weight of 497.51 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one is sourced from PubChem (CID 178167526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).