4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H18F3N3O — CID 139310755

IUPAC4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C(CC)N1c1ccc(C)cc1
InChIInChI=1S/C21H18F3N3O/c1-4-19-20(28)27(14(3)26(19)16-8-5-13(2)6-9-16)17-10-7-15(12-25)18(11-17)21(22,23)24/h5-11,19H,3-4H2,1-2H3
InChIKeyYKDYLWPCLOUZOZ-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.99
Rot. Bonds3

About 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 139310755) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID139310755
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C(CC)N1c1ccc(C)cc1
InChIInChI=1S/C21H18F3N3O/c1-4-19-20(28)27(14(3)26(19)16-8-5-13(2)6-9-16)17-10-7-15(12-25)18(11-17)21(22,23)24/h5-11,19H,3-4H2,1-2H3
InChIKeyYKDYLWPCLOUZOZ-UHFFFAOYSA-N
XLogP4.99
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46889872
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 139310295
4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143955967
4-[4-methyl-3-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162545166
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 139310755) is 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C(CC)N1c1ccc(C)cc1.
What is the InChIKey of 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YKDYLWPCLOUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-4-19-20(28)27(14(3)26(19)16-8-5-13(2)6-9-16)17-10-7-15(12-25)18(11-17)21(22,23)24/h5-11,19H,3-4H2,1-2H3.
What are the key properties of 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 385.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 139310755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).