2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

C22H20F3N3O2 — CID 25196989

IUPAC2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)c2)N=C1N
InChIInChI=1S/C22H20F3N3O2/c1-28-19(29)22(27-21(28)26,15-7-9-17(10-8-15)30-20(24)25)16-4-2-3-14(12-16)18(23)11-13-5-6-13/h2-4,7-13,20H,5-6H2,1H3,(H2,26,27)/b18-11+
InChIKeySQRMALBFLFFPQZ-WOJGMQOQSA-N
MW415.42 g/mol
LogP4.04
Rot. Bonds6

About 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 25196989) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
PubChem CID25196989
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)c2)N=C1N
InChIInChI=1S/C22H20F3N3O2/c1-28-19(29)22(27-21(28)26,15-7-9-17(10-8-15)30-20(24)25)16-4-2-3-14(12-16)18(23)11-13-5-6-13/h2-4,7-13,20H,5-6H2,1H3,(H2,26,27)/b18-11+
InChIKeySQRMALBFLFFPQZ-WOJGMQOQSA-N
XLogP4.04
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159895842
2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde
CID 89001446
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-enylphenyl)-3-methylimidazol-4-one
CID 67537147
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-[(Z)-prop-1-enyl]phenyl]-3-methylimidazol-4-one
CID 25125321
2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-methylphenyl)imidazol-4-one;2-methylguanidine;hydrochloride
CID 158457531
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one
CID 67565324
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 52944411
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one
CID 52940974
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(2-methylbut-3-enoxy)phenyl]imidazol-4-one
CID 25127295
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(3-methylbut-3-enoxy)phenyl]imidazol-4-one
CID 25127296
N-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2,2,2-trichloroacetamide
CID 25124636
2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane
CID 145483171

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (CID 25196989) is 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)c2)N=C1N.
What is the InChIKey of 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is SQRMALBFLFFPQZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-28-19(29)22(27-21(28)26,15-7-9-17(10-8-15)30-20(24)25)16-4-2-3-14(12-16)18(23)11-13-5-6-13/h2-4,7-13,20H,5-6H2,1H3,(H2,26,27)/b18-11+.
What are the key properties of 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 415.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 25196989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).