4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H14F3N3O3 — CID 67230988

IUPAC4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C2(C)NC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(28-2)8-5-12)16(26)25(17(27)24-18)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9H,1-2H3,(H,24,27)
InChIKeyBCDCXPYBRZRXRV-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.56
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 67230988) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID67230988
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C2(C)NC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(28-2)8-5-12)16(26)25(17(27)24-18)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9H,1-2H3,(H,24,27)
InChIKeyBCDCXPYBRZRXRV-UHFFFAOYSA-N
XLogP3.56
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 67230988) is 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COc1ccc(C2(C)NC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BCDCXPYBRZRXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(28-2)8-5-12)16(26)25(17(27)24-18)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9H,1-2H3,(H,24,27).
What are the key properties of 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 389.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67230988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).