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

C33H35F2N3O3 — CID 10460423

IUPAC3-[[1-[3-(1,3-benzodioxol-5-yl)-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)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C33H35F2N3O3/c1-22(17-25-3-12-30-31(18-25)41-21-40-30)19-37-15-13-24(14-16-37)20-38-23(2)36-33(32(38)39,26-4-8-28(34)9-5-26)27-6-10-29(35)11-7-27/h3-12,18,22,24H,13-17,19-21H2,1-2H3
InChIKeyKUDOCCCCBXPHSS-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.79
Rot. Bonds8

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

3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 10460423) has the molecular formula C33H35F2N3O3 and a molecular weight of 559.66 g/mol. Its IUPAC name is 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID10460423
Molecular FormulaC33H35F2N3O3
Molecular Weight559.66 g/mol
Exact Mass559.26
IUPAC Name3-[[1-[3-(1,3-benzodioxol-5-yl)-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)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C33H35F2N3O3/c1-22(17-25-3-12-30-31(18-25)41-21-40-30)19-37-15-13-24(14-16-37)20-38-23(2)36-33(32(38)39,26-4-8-28(34)9-5-26)27-6-10-29(35)11-7-27/h3-12,18,22,24H,13-17,19-21H2,1-2H3
InChIKeyKUDOCCCCBXPHSS-UHFFFAOYSA-N
XLogP5.79
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 44530232
(6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600644
2-Amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063604
[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 54146139
(5R)-3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917279
3-[[1-[3-(1,3-Benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one
CID 142917393
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one
CID 142917403
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917412
(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917465
3-[3-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917495
5,5-Bis(4-fluorophenyl)-3-[2-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-propan-2-ylimidazol-4-one
CID 142917514
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917608

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 10460423) is 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[[1-[3-(1,3-benzodioxol-5-yl)-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)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is KUDOCCCCBXPHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O3/c1-22(17-25-3-12-30-31(18-25)41-21-40-30)19-37-15-13-24(14-16-37)20-38-23(2)36-33(32(38)39,26-4-8-28(34)9-5-26)27-6-10-29(35)11-7-27/h3-12,18,22,24H,13-17,19-21H2,1-2H3.
What are the key properties of 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 559.66 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 10460423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).