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

C21H27F3N2O2 — CID 169024144

IUPAC(5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)CC1CCCC(C(F)(F)F)C1)C2
InChIInChI=1S/C21H27F3N2O2/c1-19(2)12-20(10-15(11-25)18(19)28)6-7-26(13-20)17(27)9-14-4-3-5-16(8-14)21(22,23)24/h10,14,16H,3-9,12-13H2,1-2H3/t14?,16?,20-/m0/s1
InChIKeyFENYIDPZDFRKSG-SGHGTVFPSA-N
MW396.45 g/mol
LogP4.41
Rot. Bonds2

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

(5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169024144) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID169024144
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name(5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)CC1CCCC(C(F)(F)F)C1)C2
InChIInChI=1S/C21H27F3N2O2/c1-19(2)12-20(10-15(11-25)18(19)28)6-7-26(13-20)17(27)9-14-4-3-5-16(8-14)21(22,23)24/h10,14,16H,3-9,12-13H2,1-2H3/t14?,16?,20-/m0/s1
InChIKeyFENYIDPZDFRKSG-SGHGTVFPSA-N
XLogP4.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.41
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-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169024144) is (5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)CC1CCCC(C(F)(F)F)C1)C2.
What is the InChIKey of (5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is FENYIDPZDFRKSG-SGHGTVFPSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-19(2)12-20(10-15(11-25)18(19)28)6-7-26(13-20)17(27)9-14-4-3-5-16(8-14)21(22,23)24/h10,14,16H,3-9,12-13H2,1-2H3/t14?,16?,20-/m0/s1.
What are the key properties of (5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 396.45 g/mol, XLogP of 4.41, 2 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-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169024144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).