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

C34H37F2N3O3 — CID 142917393

IUPAC3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one
SMILESCCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC(C)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C34H37F2N3O3/c1-3-32-37-34(26-5-9-28(35)10-6-26,27-7-11-29(36)12-8-27)33(40)39(32)21-24-14-16-38(17-15-24)20-23(2)18-25-4-13-30-31(19-25)42-22-41-30/h4-13,19,23-24H,3,14-18,20-22H2,1-2H3
InChIKeyCYAYUINXIWPTAM-UHFFFAOYSA-N
MW573.68 g/mol
LogP6.18
Rot. Bonds9

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

3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one (PubChem CID 142917393) has the molecular formula C34H37F2N3O3 and a molecular weight of 573.68 g/mol. Its IUPAC name is 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one
PubChem CID142917393
Molecular FormulaC34H37F2N3O3
Molecular Weight573.68 g/mol
Exact Mass573.28
IUPAC Name3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one
SMILESCCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC(C)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C34H37F2N3O3/c1-3-32-37-34(26-5-9-28(35)10-6-26,27-7-11-29(36)12-8-27)33(40)39(32)21-24-14-16-38(17-15-24)20-23(2)18-25-4-13-30-31(19-25)42-22-41-30/h4-13,19,23-24H,3,14-18,20-22H2,1-2H3
InChIKeyCYAYUINXIWPTAM-UHFFFAOYSA-N
XLogP6.18
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 56.18
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
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
2-Amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063604
(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-[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
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one
CID 142917617
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 10394432

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one?
The IUPAC name of 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) is 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one is CCC1=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]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one?
The InChIKey is CYAYUINXIWPTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O3/c1-3-32-37-34(26-5-9-28(35)10-6-26,27-7-11-29(36)12-8-27)33(40)39(32)21-24-14-16-38(17-15-24)20-23(2)18-25-4-13-30-31(19-25)42-22-41-30/h4-13,19,23-24H,3,14-18,20-22H2,1-2H3.
What are the key properties of 3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one?
3-[[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one has a molecular weight of 573.68 g/mol, XLogP of 6.18, 9 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]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 142917393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).