4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile

C24H23F3N4O — CID 139310295

IUPAC4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCN(C)CC2)N1c1ccc(C)cc1
InChIInChI=1S/C24H23F3N4O/c1-16-4-7-19(8-5-16)31-17(2)30(22(32)23(31)10-12-29(3)13-11-23)20-9-6-18(15-28)21(14-20)24(25,26)27/h4-9,14H,2,10-13H2,1,3H3
InChIKeyWNSSXEDAIIFTSE-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.67
Rot. Bonds2

About 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile

4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 139310295) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID139310295
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC Name4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCN(C)CC2)N1c1ccc(C)cc1
InChIInChI=1S/C24H23F3N4O/c1-16-4-7-19(8-5-16)31-17(2)30(22(32)23(31)10-12-29(3)13-11-23)20-9-6-18(15-28)21(14-20)24(25,26)27/h4-9,14H,2,10-13H2,1,3H3
InChIKeyWNSSXEDAIIFTSE-UHFFFAOYSA-N
XLogP4.67
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 134374837
4-(8-methyl-2-methylidene-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139310735
4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 149494214
5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 126481545
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134374743
4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 162554378
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-(8-methyl-4-oxo-2-sulfanyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 141160955
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861

Frequently Asked Questions

What is the IUPAC name of 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile (CID 139310295) is 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCN(C)CC2)N1c1ccc(C)cc1.
What is the InChIKey of 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WNSSXEDAIIFTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O/c1-16-4-7-19(8-5-16)31-17(2)30(22(32)23(31)10-12-29(3)13-11-23)20-9-6-18(15-28)21(14-20)24(25,26)27/h4-9,14H,2,10-13H2,1,3H3.
What are the key properties of 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 440.47 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 139310295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).