5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile

C21H12ClF2N3O3 — CID 58064793

IUPAC5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2oc(C(=O)N3CNC(=O)C3)cc2-c2cc(F)cc(Cl)c2)ccc1F
InChIInChI=1S/C21H12ClF2N3O3/c22-14-4-12(5-15(23)6-14)16-7-18(21(29)27-9-19(28)26-10-27)30-20(16)11-1-2-17(24)13(3-11)8-25/h1-7H,9-10H2,(H,26,28)
InChIKeyRRNWAYIERLHSAD-UHFFFAOYSA-N
MW427.79 g/mol
LogP3.95
Rot. Bonds3

About 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile

5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile (PubChem CID 58064793) has the molecular formula C21H12ClF2N3O3 and a molecular weight of 427.79 g/mol. Its IUPAC name is 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile
PubChem CID58064793
Molecular FormulaC21H12ClF2N3O3
Molecular Weight427.79 g/mol
Exact Mass427.05
IUPAC Name5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2oc(C(=O)N3CNC(=O)C3)cc2-c2cc(F)cc(Cl)c2)ccc1F
InChIInChI=1S/C21H12ClF2N3O3/c22-14-4-12(5-15(23)6-14)16-7-18(21(29)27-9-19(28)26-10-27)30-20(16)11-1-2-17(24)13(3-11)8-25/h1-7H,9-10H2,(H,26,28)
InChIKeyRRNWAYIERLHSAD-UHFFFAOYSA-N
XLogP3.95
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile (CID 58064793) is 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile is N#Cc1cc(-c2oc(C(=O)N3CNC(=O)C3)cc2-c2cc(F)cc(Cl)c2)ccc1F.
What is the InChIKey of 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile?
The InChIKey is RRNWAYIERLHSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N3O3/c22-14-4-12(5-15(23)6-14)16-7-18(21(29)27-9-19(28)26-10-27)30-20(16)11-1-2-17(24)13(3-11)8-25/h1-7H,9-10H2,(H,26,28).
What are the key properties of 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile?
5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile has a molecular weight of 427.79 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58064793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).