5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one

C30H31F3N4O — CID 142917599

IUPAC5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H31F3N4O/c1-21(35-17-19-36(20-18-35)28-13-11-27(33)12-14-28)15-16-37-22(2)34-30(29(37)38,23-3-7-25(31)8-4-23)24-5-9-26(32)10-6-24/h3-14,21H,15-20H2,1-2H3
InChIKeyLHIRJZIXGVPGBO-UHFFFAOYSA-N
MW520.60 g/mol
LogP5.21
Rot. Bonds7

About 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one

5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one (PubChem CID 142917599) has the molecular formula C30H31F3N4O and a molecular weight of 520.60 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one
PubChem CID142917599
Molecular FormulaC30H31F3N4O
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC Name5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H31F3N4O/c1-21(35-17-19-36(20-18-35)28-13-11-27(33)12-14-28)15-16-37-22(2)34-30(29(37)38,23-3-7-25(31)8-4-23)24-5-9-26(32)10-6-24/h3-14,21H,15-20H2,1-2H3
InChIKeyLHIRJZIXGVPGBO-UHFFFAOYSA-N
XLogP5.21
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one (CID 142917599) is 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one?
The InChIKey is LHIRJZIXGVPGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O/c1-21(35-17-19-36(20-18-35)28-13-11-27(33)12-14-28)15-16-37-22(2)34-30(29(37)38,23-3-7-25(31)8-4-23)24-5-9-26(32)10-6-24/h3-14,21H,15-20H2,1-2H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one?
5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one has a molecular weight of 520.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methylimidazol-4-one is sourced from PubChem (CID 142917599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).