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

C17H11F3N4O4 — CID 162546565

IUPAC4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
SMILESC[C@@H]1NC(=O)N(c2ccc(Oc3ccc(C#N)c(OC(F)(F)F)c3)nc2)C1=O
InChIInChI=1S/C17H11F3N4O4/c1-9-15(25)24(16(26)23-9)11-3-5-14(22-8-11)27-12-4-2-10(7-21)13(6-12)28-17(18,19)20/h2-6,8-9H,1H3,(H,23,26)/t9-/m0/s1
InChIKeyBQTGBUNKBWTAHP-VIFPVBQESA-N
MW392.29 g/mol
LogP3.09
Rot. Bonds4

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

4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile (PubChem CID 162546565) has the molecular formula C17H11F3N4O4 and a molecular weight of 392.29 g/mol. Its IUPAC name is 4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
PubChem CID162546565
Molecular FormulaC17H11F3N4O4
Molecular Weight392.29 g/mol
Exact Mass392.07
IUPAC Name4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
SMILESC[C@@H]1NC(=O)N(c2ccc(Oc3ccc(C#N)c(OC(F)(F)F)c3)nc2)C1=O
InChIInChI=1S/C17H11F3N4O4/c1-9-15(25)24(16(26)23-9)11-3-5-14(22-8-11)27-12-4-2-10(7-21)13(6-12)28-17(18,19)20/h2-6,8-9H,1H3,(H,23,26)/t9-/m0/s1
InChIKeyBQTGBUNKBWTAHP-VIFPVBQESA-N
XLogP3.09
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.09
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-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile (CID 162546565) is 4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile is C[C@@H]1NC(=O)N(c2ccc(Oc3ccc(C#N)c(OC(F)(F)F)c3)nc2)C1=O.
What is the InChIKey of 4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is BQTGBUNKBWTAHP-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11F3N4O4/c1-9-15(25)24(16(26)23-9)11-3-5-14(22-8-11)27-12-4-2-10(7-21)13(6-12)28-17(18,19)20/h2-6,8-9H,1H3,(H,23,26)/t9-/m0/s1.
What are the key properties of 4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile?
4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 392.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 162546565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).