2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C20H19F3N2O3 — CID 169023889

IUPAC2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCOc1cc(C(F)(F)F)ccc1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C20H19F3N2O3/c1-18(2)9-19(7-12(8-24)16(18)26)10-25(11-19)17(27)14-5-4-13(20(21,22)23)6-15(14)28-3/h4-7H,9-11H2,1-3H3
InChIKeyMBFRCDNHGWUEBB-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.61
Rot. Bonds2

About 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 169023889) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID169023889
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCOc1cc(C(F)(F)F)ccc1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C20H19F3N2O3/c1-18(2)9-19(7-12(8-24)16(18)26)10-25(11-19)17(27)14-5-4-13(20(21,22)23)6-15(14)28-3/h4-7H,9-11H2,1-3H3
InChIKeyMBFRCDNHGWUEBB-UHFFFAOYSA-N
XLogP3.61
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442222
2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441631
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024174
2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162441970
(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024142
(5S)-9,9-dimethyl-8-oxo-2-[2-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023931
(5S)-2-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023938
2-(3-fluoro-6-methylpyridine-2-carbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442435
2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441868
2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442103
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024107
2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 169023889) is 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is COc1cc(C(F)(F)F)ccc1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1.
What is the InChIKey of 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is MBFRCDNHGWUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-18(2)9-19(7-12(8-24)16(18)26)10-25(11-19)17(27)14-5-4-13(20(21,22)23)6-15(14)28-3/h4-7H,9-11H2,1-3H3.
What are the key properties of 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 392.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 169023889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).