[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate

C23H18F3N3O6 — CID 89092990

IUPAC[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate
SMILESC=C(C)OC(=O)Oc1ccc(C2(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N2CO)cc1
InChIInChI=1S/C23H18F3N3O6/c1-13(2)34-21(33)35-17-8-5-15(6-9-17)22(3)19(31)29(20(32)28(22)12-30)16-7-4-14(11-27)18(10-16)23(24,25)26/h4-10,30H,1,12H2,2-3H3
InChIKeyXNTINTLTNQLJDV-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.26
Rot. Bonds5

About [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate

[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate (PubChem CID 89092990) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate.

Molecular Properties

Compound Name[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate
PubChem CID89092990
Molecular FormulaC23H18F3N3O6
Molecular Weight489.41 g/mol
Exact Mass489.11
IUPAC Name[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate
SMILESC=C(C)OC(=O)Oc1ccc(C2(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N2CO)cc1
InChIInChI=1S/C23H18F3N3O6/c1-13(2)34-21(33)35-17-8-5-15(6-9-17)22(3)19(31)29(20(32)28(22)12-30)16-7-4-14(11-27)18(10-16)23(24,25)26/h4-10,30H,1,12H2,2-3H3
InChIKeyXNTINTLTNQLJDV-UHFFFAOYSA-N
XLogP4.26
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate
CID 59448749
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87317776
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448808
4-(4-methyl-3-methylsulfonyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91244002
4-[3-cyclopentyl-4-(4-hydroxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235272
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360663
4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143955967
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate
CID 15838447
4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 67504623

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate?
The IUPAC name of [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate (CID 89092990) is [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate.
What is the SMILES notation for [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate?
The canonical SMILES for [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate is C=C(C)OC(=O)Oc1ccc(C2(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N2CO)cc1.
What is the InChIKey of [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate?
The InChIKey is XNTINTLTNQLJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c1-13(2)34-21(33)35-17-8-5-15(6-9-17)22(3)19(31)29(20(32)28(22)12-30)16-7-4-14(11-27)18(10-16)23(24,25)26/h4-10,30H,1,12H2,2-3H3.
What are the key properties of [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate?
[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate has a molecular weight of 489.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate is sourced from PubChem (CID 89092990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).