3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

C36H43F2N3O — CID 10053788

IUPAC3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C36H43F2N3O/c1-25(22-27-6-8-29(9-7-27)35(3,4)5)23-40-20-18-28(19-21-40)24-41-26(2)39-36(34(41)42,30-10-14-32(37)15-11-30)31-12-16-33(38)17-13-31/h6-17,25,28H,18-24H2,1-5H3
InChIKeyAMBMLDKCLSRORL-UHFFFAOYSA-N
MW571.76 g/mol
LogP7.36
Rot. Bonds8

About 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 10053788) has the molecular formula C36H43F2N3O and a molecular weight of 571.76 g/mol. Its IUPAC name is 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID10053788
Molecular FormulaC36H43F2N3O
Molecular Weight571.76 g/mol
Exact Mass571.34
IUPAC Name3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C36H43F2N3O/c1-25(22-27-6-8-29(9-7-27)35(3,4)5)23-40-20-18-28(19-21-40)24-41-26(2)39-36(34(41)42,30-10-14-32(37)15-11-30)31-12-16-33(38)17-13-31/h6-17,25,28H,18-24H2,1-5H3
InChIKeyAMBMLDKCLSRORL-UHFFFAOYSA-N
XLogP7.36
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-Dimethyl-2,2-diphenyl-9-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 164675443
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)azetidin-3-yl]methyl]imidazol-4-one
CID 9985540
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
3-[(1-Benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10072908
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
5,5-Bis(4-fluorophenyl)-2-methyl-3-(piperidin-4-ylmethyl)imidazol-4-one
CID 10387394
N-[2-(diethylamino)ethyl]-2-[4-oxo-2-(2-phenylpropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58788398

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 10053788) is 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is AMBMLDKCLSRORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N3O/c1-25(22-27-6-8-29(9-7-27)35(3,4)5)23-40-20-18-28(19-21-40)24-41-26(2)39-36(34(41)42,30-10-14-32(37)15-11-30)31-12-16-33(38)17-13-31/h6-17,25,28H,18-24H2,1-5H3.
What are the key properties of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 571.76 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 10053788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).