4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H14F3N3O3 — CID 24811878

IUPAC4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC#CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1
InChIInChI=1S/C21H14F3N3O3/c1-3-10-26-19(30)27(15-7-4-13(12-25)17(11-15)21(22,23)24)18(29)20(26,2)14-5-8-16(28)9-6-14/h1,4-9,11,28H,10H2,2H3
InChIKeyPARGIVRZEWZMBK-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.60
Rot. Bonds3

About 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 24811878) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID24811878
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC#CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1
InChIInChI=1S/C21H14F3N3O3/c1-3-10-26-19(30)27(15-7-4-13(12-25)17(11-15)21(22,23)24)18(29)20(26,2)14-5-8-16(28)9-6-14/h1,4-9,11,28H,10H2,2H3
InChIKeyPARGIVRZEWZMBK-UHFFFAOYSA-N
XLogP3.60
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 24811878) is 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C#CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PARGIVRZEWZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-3-10-26-19(30)27(15-7-4-13(12-25)17(11-15)21(22,23)24)18(29)20(26,2)14-5-8-16(28)9-6-14/h1,4-9,11,28H,10H2,2H3.
What are the key properties of 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 413.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 24811878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).