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

C35H39F5N4O2 — CID 142917381

IUPAC5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
SMILESCOCCN(C)CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C35H39F5N4O2/c1-42(22-23-46-2)24-32-41-34(27-8-12-30(36)13-9-27,28-10-14-31(37)15-11-28)33(45)44(32)19-3-18-43-20-16-26(17-21-43)25-4-6-29(7-5-25)35(38,39)40/h4-15,26H,3,16-24H2,1-2H3
InChIKeyBYPADUARFAMKRE-UHFFFAOYSA-N
MW642.71 g/mol
LogP6.32
Rot. Bonds12

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

5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (PubChem CID 142917381) has the molecular formula C35H39F5N4O2 and a molecular weight of 642.71 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
PubChem CID142917381
Molecular FormulaC35H39F5N4O2
Molecular Weight642.71 g/mol
Exact Mass642.30
IUPAC Name5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
SMILESCOCCN(C)CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C35H39F5N4O2/c1-42(22-23-46-2)24-32-41-34(27-8-12-30(36)13-9-27,28-10-14-31(37)15-11-28)33(45)44(32)19-3-18-43-20-16-26(17-21-43)25-4-6-29(7-5-25)35(38,39)40/h4-15,26H,3,16-24H2,1-2H3
InChIKeyBYPADUARFAMKRE-UHFFFAOYSA-N
XLogP6.32
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)azetidin-3-yl]methyl]imidazol-4-one
CID 9985540
3-[[1-[3-(4-Tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10053788
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one
CID 10054089
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one
CID 10054334
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one
CID 10054547
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-[3-(morpholine-4-carbonyl)-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 10055217
Tert-butyl 4-[[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 10074015
1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]-N-methyl-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 10077496
3-[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]-2-methyl-5,5-diphenylimidazol-4-one
CID 10257420
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58788377
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxypropyl]-2-methylimidazol-4-one
CID 69909045
Ethyl 1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidine-4-carboxylate
CID 69938515

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (CID 142917381) is 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is COCCN(C)CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The InChIKey is BYPADUARFAMKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F5N4O2/c1-42(22-23-46-2)24-32-41-34(27-8-12-30(36)13-9-27,28-10-14-31(37)15-11-28)33(45)44(32)19-3-18-43-20-16-26(17-21-43)25-4-6-29(7-5-25)35(38,39)40/h4-15,26H,3,16-24H2,1-2H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one has a molecular weight of 642.71 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 142917381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).