4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile

C18H13F3N4O4 — CID 53242034

IUPAC4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
SMILESCC1(C)NC(=O)N(c2ccc(Oc3ccc(C#N)c(OC(F)(F)F)c3)nc2)C1=O
InChIInChI=1S/C18H13F3N4O4/c1-17(2)15(26)25(16(27)24-17)11-4-6-14(23-9-11)28-12-5-3-10(8-22)13(7-12)29-18(19,20)21/h3-7,9H,1-2H3,(H,24,27)
InChIKeyANICYERZZAFUOC-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.48
Rot. Bonds4

About 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile

4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile (PubChem CID 53242034) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
PubChem CID53242034
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
SMILESCC1(C)NC(=O)N(c2ccc(Oc3ccc(C#N)c(OC(F)(F)F)c3)nc2)C1=O
InChIInChI=1S/C18H13F3N4O4/c1-17(2)15(26)25(16(27)24-17)11-4-6-14(23-9-11)28-12-5-3-10(8-22)13(7-12)29-18(19,20)21/h3-7,9H,1-2H3,(H,24,27)
InChIKeyANICYERZZAFUOC-UHFFFAOYSA-N
XLogP3.48
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile (CID 53242034) is 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile is CC1(C)NC(=O)N(c2ccc(Oc3ccc(C#N)c(OC(F)(F)F)c3)nc2)C1=O.
What is the InChIKey of 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is ANICYERZZAFUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c1-17(2)15(26)25(16(27)24-17)11-4-6-14(23-9-11)28-12-5-3-10(8-22)13(7-12)29-18(19,20)21/h3-7,9H,1-2H3,(H,24,27).
What are the key properties of 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile?
4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 406.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 53242034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).