3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one

C35H39F2N3O3 — CID 142917403

IUPAC3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one
SMILESCCCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(CC)N1CCC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C35H39F2N3O3/c1-3-5-33-38-35(26-7-11-28(36)12-8-26,27-9-13-29(37)14-10-27)34(41)40(33)21-18-30(4-2)39-19-16-24(17-20-39)25-6-15-31-32(22-25)43-23-42-31/h6-15,22,24,30H,3-5,16-21,23H2,1-2H3
InChIKeyHUEPFKBMSKIZIP-UHFFFAOYSA-N
MW587.71 g/mol
LogP7.03
Rot. Bonds10

About 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one

3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one (PubChem CID 142917403) has the molecular formula C35H39F2N3O3 and a molecular weight of 587.71 g/mol. Its IUPAC name is 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one.

Molecular Properties

Compound Name3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one
PubChem CID142917403
Molecular FormulaC35H39F2N3O3
Molecular Weight587.71 g/mol
Exact Mass587.30
IUPAC Name3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one
SMILESCCCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(CC)N1CCC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C35H39F2N3O3/c1-3-5-33-38-35(26-7-11-28(36)12-8-26,27-9-13-29(37)14-10-27)34(41)40(33)21-18-30(4-2)39-19-16-24(17-20-39)25-6-15-31-32(22-25)43-23-42-31/h6-15,22,24,30H,3-5,16-21,23H2,1-2H3
InChIKeyHUEPFKBMSKIZIP-UHFFFAOYSA-N
XLogP7.03
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 57.03
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
[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 53648763
[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 53651457
[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 54056156
[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
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one?
The IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one (CID 142917403) is 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one.
What is the SMILES notation for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one?
The canonical SMILES for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one is CCCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCC(CC)N1CCC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one?
The InChIKey is HUEPFKBMSKIZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N3O3/c1-3-5-33-38-35(26-7-11-28(36)12-8-26,27-9-13-29(37)14-10-27)34(41)40(33)21-18-30(4-2)39-19-16-24(17-20-39)25-6-15-31-32(22-25)43-23-42-31/h6-15,22,24,30H,3-5,16-21,23H2,1-2H3.
What are the key properties of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one?
3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one has a molecular weight of 587.71 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one is sourced from PubChem (CID 142917403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).