4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile

C20H13F6N3O2 — CID 155547487

IUPAC4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C20H13F6N3O2/c1-18(2)16(30)28(13-6-4-12(5-7-13)19(21,22)23)17(31)29(18)15-8-3-11(10-27)9-14(15)20(24,25)26/h3-9H,1-2H3
InChIKeyKAXGYGMMRUMDCK-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.35
Rot. Bonds2

About 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 155547487) has the molecular formula C20H13F6N3O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID155547487
Molecular FormulaC20H13F6N3O2
Molecular Weight441.33 g/mol
Exact Mass441.09
IUPAC Name4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C20H13F6N3O2/c1-18(2)16(30)28(13-6-4-12(5-7-13)19(21,22)23)17(31)29(18)15-8-3-11(10-27)9-14(15)20(24,25)26/h3-9H,1-2H3
InChIKeyKAXGYGMMRUMDCK-UHFFFAOYSA-N
XLogP5.35
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 155547487) is 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is KAXGYGMMRUMDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3O2/c1-18(2)16(30)28(13-6-4-12(5-7-13)19(21,22)23)17(31)29(18)15-8-3-11(10-27)9-14(15)20(24,25)26/h3-9H,1-2H3.
What are the key properties of 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 441.33 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155547487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).