2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one

C25H28Cl2FN3O2 — CID 58425323

IUPAC2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
SMILESCC(C)CC1(C)N=C(N)N(Cc2ccc(CCC(=O)Cc3cccc(Cl)c3Cl)c(F)c2)C1=O
InChIInChI=1S/C25H28Cl2FN3O2/c1-15(2)13-25(3)23(33)31(24(29)30-25)14-16-7-8-17(21(28)11-16)9-10-19(32)12-18-5-4-6-20(26)22(18)27/h4-8,11,15H,9-10,12-14H2,1-3H3,(H2,29,30)
InChIKeyIRQSHLKCSCZACL-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.34
Rot. Bonds9

About 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one

2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one (PubChem CID 58425323) has the molecular formula C25H28Cl2FN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
PubChem CID58425323
Molecular FormulaC25H28Cl2FN3O2
Molecular Weight492.42 g/mol
Exact Mass491.15
IUPAC Name2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
SMILESCC(C)CC1(C)N=C(N)N(Cc2ccc(CCC(=O)Cc3cccc(Cl)c3Cl)c(F)c2)C1=O
InChIInChI=1S/C25H28Cl2FN3O2/c1-15(2)13-25(3)23(33)31(24(29)30-25)14-16-7-8-17(21(28)11-16)9-10-19(32)12-18-5-4-6-20(26)22(18)27/h4-8,11,15H,9-10,12-14H2,1-3H3,(H2,29,30)
InChIKeyIRQSHLKCSCZACL-UHFFFAOYSA-N
XLogP5.34
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-methyl-5-(2-methylpropyl)-3-[[4-(2-oxo-4-phenylbutyl)phenyl]methyl]imidazol-4-one
CID 58425126
2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-(2-oxohexyl)phenyl]methyl]imidazol-4-one
CID 58425166
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]-3-fluorophenyl]methyl]-3-(3-aminophenyl)urea
CID 70141504
N-[3-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]-N'-(3,5-dichlorophenyl)propanediamide
CID 118017131
2-amino-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
CID 162544157
2-amino-3-[(3-chlorophenyl)methyl]-5-methyl-5-(3-oxo-6-phenylhexyl)imidazol-4-one
CID 58425289
2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one
CID 70118336
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[(E)-2-phenylprop-1-enyl]urea
CID 163620731
N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide
CID 118911465
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(1-cyclohexa-1,3-dien-1-ylethyl)urea
CID 163863509
4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
CID 116605403
1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one
CID 105127131

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one (CID 58425323) is 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one is CC(C)CC1(C)N=C(N)N(Cc2ccc(CCC(=O)Cc3cccc(Cl)c3Cl)c(F)c2)C1=O.
What is the InChIKey of 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one?
The InChIKey is IRQSHLKCSCZACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O2/c1-15(2)13-25(3)23(33)31(24(29)30-25)14-16-7-8-17(21(28)11-16)9-10-19(32)12-18-5-4-6-20(26)22(18)27/h4-8,11,15H,9-10,12-14H2,1-3H3,(H2,29,30).
What are the key properties of 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one?
2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one has a molecular weight of 492.42 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-[4-(2,3-dichlorophenyl)-3-oxobutyl]-3-fluorophenyl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one is sourced from PubChem (CID 58425323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).