5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one

C30H29F5N4O — CID 142917545

IUPAC5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29F5N4O/c1-21-36-29(22-3-9-25(31)10-4-22,23-5-11-26(32)12-6-23)28(40)39(21)16-2-15-37-17-19-38(20-18-37)27-13-7-24(8-14-27)30(33,34)35/h3-14H,2,15-20H2,1H3
InChIKeyBEUKJKCTMSSQED-UHFFFAOYSA-N
MW556.58 g/mol
LogP5.70
Rot. Bonds7

About 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one

5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one (PubChem CID 142917545) has the molecular formula C30H29F5N4O and a molecular weight of 556.58 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one
PubChem CID142917545
Molecular FormulaC30H29F5N4O
Molecular Weight556.58 g/mol
Exact Mass556.23
IUPAC Name5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29F5N4O/c1-21-36-29(22-3-9-25(31)10-4-22,23-5-11-26(32)12-6-23)28(40)39(21)16-2-15-37-17-19-38(20-18-37)27-13-7-24(8-14-27)30(33,34)35/h3-14H,2,15-20H2,1H3
InChIKeyBEUKJKCTMSSQED-UHFFFAOYSA-N
XLogP5.70
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 55.70
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)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one (CID 142917545) is 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one?
The InChIKey is BEUKJKCTMSSQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N4O/c1-21-36-29(22-3-9-25(31)10-4-22,23-5-11-26(32)12-6-23)28(40)39(21)16-2-15-37-17-19-38(20-18-37)27-13-7-24(8-14-27)30(33,34)35/h3-14H,2,15-20H2,1H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one?
5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one has a molecular weight of 556.58 g/mol, XLogP of 5.70, 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)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 142917545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).