5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one

C33H31F3N4OS — CID 142917665

IUPAC5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one
SMILESO=C1N(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31F3N4OS/c34-33(35,36)27-14-16-28(17-15-27)39-22-20-38(21-23-39)18-8-19-40-30(29-13-7-24-42-29)37-32(31(40)41,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-7,9-17,24H,8,18-23H2
InChIKeyLBWRKGBINRGBOB-UHFFFAOYSA-N
MW588.70 g/mol
LogP6.51
Rot. Bonds8

About 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one

5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one (PubChem CID 142917665) has the molecular formula C33H31F3N4OS and a molecular weight of 588.70 g/mol. Its IUPAC name is 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one
PubChem CID142917665
Molecular FormulaC33H31F3N4OS
Molecular Weight588.70 g/mol
Exact Mass588.22
IUPAC Name5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one
SMILESO=C1N(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31F3N4OS/c34-33(35,36)27-14-16-28(17-15-27)39-22-20-38(21-23-39)18-8-19-40-30(29-13-7-24-42-29)37-32(31(40)41,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-7,9-17,24H,8,18-23H2
InChIKeyLBWRKGBINRGBOB-UHFFFAOYSA-N
XLogP6.51
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one?
The IUPAC name of 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one (CID 142917665) is 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one.
What is the SMILES notation for 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one?
The canonical SMILES for 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one is O=C1N(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one?
The InChIKey is LBWRKGBINRGBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4OS/c34-33(35,36)27-14-16-28(17-15-27)39-22-20-38(21-23-39)18-8-19-40-30(29-13-7-24-42-29)37-32(31(40)41,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-7,9-17,24H,8,18-23H2.
What are the key properties of 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one?
5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one has a molecular weight of 588.70 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diphenyl-2-thiophen-2-yl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 142917665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).