5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one

C31H32F3N3O — CID 142917276

IUPAC5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one
SMILESCC1=NC(C2=CC=C=C(F)C=C2)(c2ccc(F)cc2)C(=O)N1CCCN(C)CCC(C)c1ccc(F)cc1
InChIInChI=1S/C31H32F3N3O/c1-22(24-8-13-28(33)14-9-24)18-21-36(3)19-5-20-37-23(2)35-31(30(37)38,26-11-16-29(34)17-12-26)25-6-4-7-27(32)15-10-25/h4,6,8-17,22H,5,18-21H2,1-3H3
InChIKeyDCSWARISARREDW-UHFFFAOYSA-N
MW519.61 g/mol
LogP6.44
Rot. Bonds10

About 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one

5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one (PubChem CID 142917276) has the molecular formula C31H32F3N3O and a molecular weight of 519.61 g/mol. Its IUPAC name is 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one.

Molecular Properties

Compound Name5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one
PubChem CID142917276
Molecular FormulaC31H32F3N3O
Molecular Weight519.61 g/mol
Exact Mass519.25
IUPAC Name5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one
SMILESCC1=NC(C2=CC=C=C(F)C=C2)(c2ccc(F)cc2)C(=O)N1CCCN(C)CCC(C)c1ccc(F)cc1
InChIInChI=1S/C31H32F3N3O/c1-22(24-8-13-28(33)14-9-24)18-21-36(3)19-5-20-37-23(2)35-31(30(37)38,26-11-16-29(34)17-12-26)25-6-4-7-27(32)15-10-25/h4,6,8-17,22H,5,18-21H2,1-3H3
InChIKeyDCSWARISARREDW-UHFFFAOYSA-N
XLogP6.44
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one?
The IUPAC name of 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one (CID 142917276) is 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one.
What is the SMILES notation for 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one?
The canonical SMILES for 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one is CC1=NC(C2=CC=C=C(F)C=C2)(c2ccc(F)cc2)C(=O)N1CCCN(C)CCC(C)c1ccc(F)cc1.
What is the InChIKey of 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one?
The InChIKey is DCSWARISARREDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O/c1-22(24-8-13-28(33)14-9-24)18-21-36(3)19-5-20-37-23(2)35-31(30(37)38,26-11-16-29(34)17-12-26)25-6-4-7-27(32)15-10-25/h4,6,8-17,22H,5,18-21H2,1-3H3.
What are the key properties of 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one?
5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one has a molecular weight of 519.61 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one is sourced from PubChem (CID 142917276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).