4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one

C37H41FN2O2 — CID 58356744

IUPAC4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one
SMILESCN(C)C(CCC(=O)c1cccc(OC2CCN(CC(c3ccccc3)c3ccccc3)CC2)c1)c1ccc(F)cc1
InChIInChI=1S/C37H41FN2O2/c1-39(2)36(30-16-18-32(38)19-17-30)20-21-37(41)31-14-9-15-34(26-31)42-33-22-24-40(25-23-33)27-35(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-19,26,33,35-36H,20-25,27H2,1-2H3
InChIKeyJDIFTIACZUXJIC-UHFFFAOYSA-N
MW564.75 g/mol
LogP7.77
Rot. Bonds12

About 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one

4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 58356744) has the molecular formula C37H41FN2O2 and a molecular weight of 564.75 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one
PubChem CID58356744
Molecular FormulaC37H41FN2O2
Molecular Weight564.75 g/mol
Exact Mass564.32
IUPAC Name4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one
SMILESCN(C)C(CCC(=O)c1cccc(OC2CCN(CC(c3ccccc3)c3ccccc3)CC2)c1)c1ccc(F)cc1
InChIInChI=1S/C37H41FN2O2/c1-39(2)36(30-16-18-32(38)19-17-30)20-21-37(41)31-14-9-15-34(26-31)42-33-22-24-40(25-23-33)27-35(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-19,26,33,35-36H,20-25,27H2,1-2H3
InChIKeyJDIFTIACZUXJIC-UHFFFAOYSA-N
XLogP7.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one with MolForge

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Related Compounds

3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one
CID 58356732
3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 42383715
2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 111381841
1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
CID 95560254
1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane
CID 143530476
1-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-3-phenylpropan-1-one
CID 158871162
1-(3-cyclopropyloxyphenyl)propan-1-one
CID 114521082
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
1-[2-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-morpholin-4-yl-4-phenylbutan-1-one;ethane
CID 143530212
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 166295366
1-(3-cyclopropyloxyphenyl)-4-phenylbutan-1-one
CID 105134475
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one (CID 58356744) is 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one is CN(C)C(CCC(=O)c1cccc(OC2CCN(CC(c3ccccc3)c3ccccc3)CC2)c1)c1ccc(F)cc1.
What is the InChIKey of 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is JDIFTIACZUXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN2O2/c1-39(2)36(30-16-18-32(38)19-17-30)20-21-37(41)31-14-9-15-34(26-31)42-33-22-24-40(25-23-33)27-35(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-19,26,33,35-36H,20-25,27H2,1-2H3.
What are the key properties of 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one?
4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 564.75 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 58356744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).