4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile

C21H19F2N3O5 — CID 55410147

IUPAC4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(O)COc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C21H19F2N3O5/c1-21(14-4-8-17(9-5-14)31-19(22)23)18(28)26(20(29)25-21)11-15(27)12-30-16-6-2-13(10-24)3-7-16/h2-9,15,19,27H,11-12H2,1H3,(H,25,29)
InChIKeyQZBVUVIIXNJMRW-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.37
Rot. Bonds8

About 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile

4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 55410147) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID55410147
Molecular FormulaC21H19F2N3O5
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Name4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(O)COc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C21H19F2N3O5/c1-21(14-4-8-17(9-5-14)31-19(22)23)18(28)26(20(29)25-21)11-15(27)12-30-16-6-2-13(10-24)3-7-16/h2-9,15,19,27H,11-12H2,1H3,(H,25,29)
InChIKeyQZBVUVIIXNJMRW-UHFFFAOYSA-N
XLogP2.37
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 46796671
3-[2-hydroxy-3-(4-methylphenoxy)propyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51222999
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 46796667
4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18086907
4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile
CID 18086925
(5R)-5-[4-(difluoromethoxy)phenyl]-3-[2-(4-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 2443511
(5S)-5-[4-(difluoromethoxy)phenyl]-3-[2-(4-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 2443513
(5R)-3-butyl-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 51932049
4-[2-[4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46816762
4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile
CID 31574507
N-cyclopentyl-2-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2584997
2-[4-[2-hydroxy-3-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propoxy]phenyl]acetonitrile
CID 55410170

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile (CID 55410147) is 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile is CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(O)COc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is QZBVUVIIXNJMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5/c1-21(14-4-8-17(9-5-14)31-19(22)23)18(28)26(20(29)25-21)11-15(27)12-30-16-6-2-13(10-24)3-7-16/h2-9,15,19,27H,11-12H2,1H3,(H,25,29).
What are the key properties of 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile?
4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 431.40 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55410147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).