8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C19H18F3N3O2 — CID 162441959

IUPAC8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCc1nccc(C(F)(F)F)c1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C19H18F3N3O2/c1-11-14(13(4-5-24-11)19(20,21)22)16(27)25-9-18(10-25)6-12(7-23)15(26)17(2,3)8-18/h4-6H,8-10H2,1-3H3
InChIKeySRLLEUHAZVFPHV-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.30
Rot. Bonds1

About 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162441959) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162441959
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCc1nccc(C(F)(F)F)c1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C19H18F3N3O2/c1-11-14(13(4-5-24-11)19(20,21)22)16(27)25-9-18(10-25)6-12(7-23)15(26)17(2,3)8-18/h4-6H,8-10H2,1-3H3
InChIKeySRLLEUHAZVFPHV-UHFFFAOYSA-N
XLogP3.30
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2727003
N-(2,6-dimethylphenyl)-N-ethyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2727004
N-(2,6-diethylphenyl)-N-ethyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2727018
7-Chloro-6-[7-(2,2-difluoropropanoyl)-2,7-diazaspiro[3.5]nonan-2-yl]quinoline-5,8-dione
CID 172444855
6-Chloro-7-[7-(2,2-difluoropropanoyl)-2,7-diazaspiro[3.5]nonan-2-yl]quinoline-5,8-dione
CID 172461181
3-[1-[6-(Trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]cyclobutan-1-one
CID 138978128
(4-Cyclohexylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 162403222
2-[1-(2-Methylpyridine-3-carbonyl)piperidin-4-YL]-3-phenyl-2-azaspiro[3.4]octan-1-one
CID 124044633
6-Cyano-N,N-diethyl-3-pyridinecarboxamide
CID 13415154
N-(2,6-diethylphenyl)-N-methyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2727017
Phenyl-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 24687214
(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-(2-methyl-3-pyridinyl)methanone
CID 100645152

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162441959) is 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is Cc1nccc(C(F)(F)F)c1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1.
What is the InChIKey of 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is SRLLEUHAZVFPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-11-14(13(4-5-24-11)19(20,21)22)16(27)25-9-18(10-25)6-12(7-23)15(26)17(2,3)8-18/h4-6H,8-10H2,1-3H3.
What are the key properties of 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 377.37 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162441959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).