(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C22H23F3N2O2 — CID 169024142

IUPAC(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)CCc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C22H23F3N2O2/c1-20(2)13-21(11-16(12-26)19(20)29)9-10-27(14-21)18(28)8-5-15-3-6-17(7-4-15)22(23,24)25/h3-4,6-7,11H,5,8-10,13-14H2,1-2H3/t21-/m0/s1
InChIKeyWMELPGXXUPGFOZ-NRFANRHFSA-N
MW404.43 g/mol
LogP4.31
Rot. Bonds3

About (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169024142) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID169024142
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)CCc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C22H23F3N2O2/c1-20(2)13-21(11-16(12-26)19(20)29)9-10-27(14-21)18(28)8-5-15-3-6-17(7-4-15)22(23,24)25/h3-4,6-7,11H,5,8-10,13-14H2,1-2H3/t21-/m0/s1
InChIKeyWMELPGXXUPGFOZ-NRFANRHFSA-N
XLogP4.31
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169024142) is (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)CCc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is WMELPGXXUPGFOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-20(2)13-21(11-16(12-26)19(20)29)9-10-27(14-21)18(28)8-5-15-3-6-17(7-4-15)22(23,24)25/h3-4,6-7,11H,5,8-10,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169024142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).