2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one

C21H19ClF3N3O2 — CID 68994910

IUPAC2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2cccc(C=CCCF)c2)(c2ccc(OC(F)F)c(Cl)c2)N=C1N
InChIInChI=1S/C21H19ClF3N3O2/c1-28-18(29)21(27-20(28)26,14-7-4-6-13(11-14)5-2-3-10-23)15-8-9-17(16(22)12-15)30-19(24)25/h2,4-9,11-12,19H,3,10H2,1H3,(H2,26,27)
InChIKeyJDFNJIVOYGQODJ-UHFFFAOYSA-N
MW437.85 g/mol
LogP4.34
Rot. Bonds7

About 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one

2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one (PubChem CID 68994910) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one
PubChem CID68994910
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2cccc(C=CCCF)c2)(c2ccc(OC(F)F)c(Cl)c2)N=C1N
InChIInChI=1S/C21H19ClF3N3O2/c1-28-18(29)21(27-20(28)26,14-7-4-6-13(11-14)5-2-3-10-23)15-8-9-17(16(22)12-15)30-19(24)25/h2,4-9,11-12,19H,3,10H2,1H3,(H2,26,27)
InChIKeyJDFNJIVOYGQODJ-UHFFFAOYSA-N
XLogP4.34
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one (CID 68994910) is 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)C(c2cccc(C=CCCF)c2)(c2ccc(OC(F)F)c(Cl)c2)N=C1N.
What is the InChIKey of 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is JDFNJIVOYGQODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-28-18(29)21(27-20(28)26,14-7-4-6-13(11-14)5-2-3-10-23)15-8-9-17(16(22)12-15)30-19(24)25/h2,4-9,11-12,19H,3,10H2,1H3,(H2,26,27).
What are the key properties of 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 437.85 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-chloro-4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-enyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 68994910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).