4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one

C33H59F3N4O2 — CID 178108583

IUPAC4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one
SMILESC.CC.CC(CCCC(=O)N1CCCC1)N(C)C1CC(C(F)(F)F)C1.CN.O=CN1CCCC12CC2.c1ccccc1
InChIInChI=1S/C16H27F3N2O.C7H11NO.C6H6.C2H6.CH5N.CH4/c1-12(6-5-7-15(22)21-8-3-4-9-21)20(2)14-10-13(11-14)16(17,18)19;9-6-8-5-1-2-7(8)3-4-7;1-2-4-6-5-3-1;2*1-2;/h12-14H,3-11H2,1-2H3;6H,1-5H2;1-6H;1-2H3;2H2,1H3;1H4
InChIKeyNAVYZJDCRSVEPY-UHFFFAOYSA-N
MW600.86 g/mol
LogP7.14
Rot. Bonds7

About 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one

4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 178108583) has the molecular formula C33H59F3N4O2 and a molecular weight of 600.86 g/mol. Its IUPAC name is 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

Compound Name4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one
PubChem CID178108583
Molecular FormulaC33H59F3N4O2
Molecular Weight600.86 g/mol
Exact Mass600.46
IUPAC Name4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one
SMILESC.CC.CC(CCCC(=O)N1CCCC1)N(C)C1CC(C(F)(F)F)C1.CN.O=CN1CCCC12CC2.c1ccccc1
InChIInChI=1S/C16H27F3N2O.C7H11NO.C6H6.C2H6.CH5N.CH4/c1-12(6-5-7-15(22)21-8-3-4-9-21)20(2)14-10-13(11-14)16(17,18)19;9-6-8-5-1-2-7(8)3-4-7;1-2-4-6-5-3-1;2*1-2;/h12-14H,3-11H2,1-2H3;6H,1-5H2;1-6H;1-2H3;2H2,1H3;1H4
InChIKeyNAVYZJDCRSVEPY-UHFFFAOYSA-N
XLogP7.14
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.86
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)cyclobutyl]amino]hexan-1-one
CID 178108353
4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione
CID 178108739
4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine
CID 178108332
5-amino-1-[3-(trifluoromethyl)pyrrolidin-1-yl]hexan-1-one
CID 114271824
5-methyl-1-pyrrolidin-1-yloctan-1-one
CID 168981968
N-methyl-6-oxo-N-phenyl-6-piperidin-1-ylhexanamide
CID 10733166
N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one
CID 144968522
5-amino-1-(4-ethyl-4-methylpiperidin-1-yl)hexan-1-one
CID 82852140
2-amino-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 60918464
5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 107909095
3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylic acid
CID 146572061
(2R)-2-(dimethylamino)-3-phenyl-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 95311668

Frequently Asked Questions

What is the IUPAC name of 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one?
The IUPAC name of 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one (CID 178108583) is 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one.
What is the SMILES notation for 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one?
The canonical SMILES for 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one is C.CC.CC(CCCC(=O)N1CCCC1)N(C)C1CC(C(F)(F)F)C1.CN.O=CN1CCCC12CC2.c1ccccc1.
What is the InChIKey of 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one?
The InChIKey is NAVYZJDCRSVEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O.C7H11NO.C6H6.C2H6.CH5N.CH4/c1-12(6-5-7-15(22)21-8-3-4-9-21)20(2)14-10-13(11-14)16(17,18)19;9-6-8-5-1-2-7(8)3-4-7;1-2-4-6-5-3-1;2*1-2;/h12-14H,3-11H2,1-2H3;6H,1-5H2;1-6H;1-2H3;2H2,1H3;1H4.
What are the key properties of 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one?
4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 600.86 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 178108583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).