4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile

C18H16FN3O3 — CID 51106578

IUPAC4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCc1cc(C2(C)NC(=O)N(Cc3ccc(C#N)cc3F)C2=O)c(C)o1
InChIInChI=1S/C18H16FN3O3/c1-10-6-14(11(2)25-10)18(3)16(23)22(17(24)21-18)9-13-5-4-12(8-20)7-15(13)19/h4-7H,9H2,1-3H3,(H,21,24)
InChIKeyFVPMOEVDPWOIPX-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.87
Rot. Bonds3

About 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile

4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 51106578) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID51106578
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCc1cc(C2(C)NC(=O)N(Cc3ccc(C#N)cc3F)C2=O)c(C)o1
InChIInChI=1S/C18H16FN3O3/c1-10-6-14(11(2)25-10)18(3)16(23)22(17(24)21-18)9-13-5-4-12(8-20)7-15(13)19/h4-7H,9H2,1-3H3,(H,21,24)
InChIKeyFVPMOEVDPWOIPX-UHFFFAOYSA-N
XLogP2.87
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-Dimethylfuran-3-yl)-5-methylimidazolidine-2,4-dione
CID 43121457
2-[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 47092844
2-[(4S)-4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 52512606
3-[[(4S)-4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzamide
CID 52844517
2-fluorospiro[5H-1-benzofuran-4,5'-imidazolidine]-2',4'-dione
CID 70609019
2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8217318
2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8217319
2-[(4S)-4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8571047
2-[(4R)-4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8571051
2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 24475130
2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 24481784
2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 24523256

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile (CID 51106578) is 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile is Cc1cc(C2(C)NC(=O)N(Cc3ccc(C#N)cc3F)C2=O)c(C)o1.
What is the InChIKey of 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is FVPMOEVDPWOIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-10-6-14(11(2)25-10)18(3)16(23)22(17(24)21-18)9-13-5-4-12(8-20)7-15(13)19/h4-7H,9H2,1-3H3,(H,21,24).
What are the key properties of 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 341.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylfuran-3-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 51106578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).