(Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene

C30H29F4N3O3 — CID 143842978

IUPAC(Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene
SMILESC=CC(=C)C(F)(F)F.Cc1ccc(C(=O)c2cc(F)ccc2CN2C(=O)N(C/C=C\CC#N)C(=O)C2(C)C)cc1
InChIInChI=1S/C25H24FN3O3.C5H5F3/c1-17-7-9-18(10-8-17)22(30)21-15-20(26)12-11-19(21)16-29-24(32)28(14-6-4-5-13-27)23(31)25(29,2)3;1-3-4(2)5(6,7)8/h4,6-12,15H,5,14,16H2,1-3H3;3H,1-2H2/b6-4-;
InChIKeyXSSFTPJUEGUFGH-YHSAGPEESA-N
MW555.57 g/mol
LogP6.67
Rot. Bonds8

About (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene

(Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene (PubChem CID 143842978) has the molecular formula C30H29F4N3O3 and a molecular weight of 555.57 g/mol. Its IUPAC name is (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene.

Molecular Properties

Compound Name(Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene
PubChem CID143842978
Molecular FormulaC30H29F4N3O3
Molecular Weight555.57 g/mol
Exact Mass555.21
IUPAC Name(Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene
SMILESC=CC(=C)C(F)(F)F.Cc1ccc(C(=O)c2cc(F)ccc2CN2C(=O)N(C/C=C\CC#N)C(=O)C2(C)C)cc1
InChIInChI=1S/C25H24FN3O3.C5H5F3/c1-17-7-9-18(10-8-17)22(30)21-15-20(26)12-11-19(21)16-29-24(32)28(14-6-4-5-13-27)23(31)25(29,2)3;1-3-4(2)5(6,7)8/h4,6-12,15H,5,14,16H2,1-3H3;3H,1-2H2/b6-4-;
InChIKeyXSSFTPJUEGUFGH-YHSAGPEESA-N
XLogP6.67
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione;methyl formate
CID 143842938
(2-amino-5-fluorophenyl)-(4-methylphenyl)methanone
CID 13408102
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanone
CID 12739979
[4-fluoro-2-(sulfanylmethyl)phenyl]-(4-methylphenyl)methanone
CID 18779874
(4-fluorophenyl)-[2-(hydroxymethyl)-4-methylphenyl]methanone
CID 20687997
4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile
CID 170800071
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
methyl 2-[[2-[[5,5-dimethyl-2,4-dioxo-3-(2,3,4,6-tetrafluoro-5-methylphenyl)imidazolidin-1-yl]methyl]-5-fluorophenyl]carbamoylamino]-2-methylpropanoate
CID 87355182
4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid
CID 68677224
(2-fluoro-4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970701
sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride
CID 173102515
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene?
The IUPAC name of (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene (CID 143842978) is (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene.
What is the SMILES notation for (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene?
The canonical SMILES for (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene is C=CC(=C)C(F)(F)F.Cc1ccc(C(=O)c2cc(F)ccc2CN2C(=O)N(C/C=C\CC#N)C(=O)C2(C)C)cc1.
What is the InChIKey of (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene?
The InChIKey is XSSFTPJUEGUFGH-YHSAGPEESA-N. The full InChI is InChI=1S/C25H24FN3O3.C5H5F3/c1-17-7-9-18(10-8-17)22(30)21-15-20(26)12-11-19(21)16-29-24(32)28(14-6-4-5-13-27)23(31)25(29,2)3;1-3-4(2)5(6,7)8/h4,6-12,15H,5,14,16H2,1-3H3;3H,1-2H2/b6-4-;.
What are the key properties of (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene?
(Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene has a molecular weight of 555.57 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[3-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]pent-3-enenitrile;2-(trifluoromethyl)buta-1,3-diene is sourced from PubChem (CID 143842978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).