1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane

C26H37F2NOS — CID 155712413

IUPAC1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane
SMILESCC.CCC.CCC(=O)N1CCC(CSc2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H23F2NOS.C3H8.C2H6/c1-2-21(25)24-11-9-15(10-12-24)14-26-18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23;1-3-2;1-2/h3-8,13,15H,2,9-12,14H2,1H3;3H2,1-2H3;1-2H3
InChIKeyXUGGLMLMZAZZFA-UHFFFAOYSA-N
MW449.65 g/mol
LogP7.82
Rot. Bonds5

About 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane

1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane (PubChem CID 155712413) has the molecular formula C26H37F2NOS and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane.

Molecular Properties

Compound Name1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane
PubChem CID155712413
Molecular FormulaC26H37F2NOS
Molecular Weight449.65 g/mol
Exact Mass449.26
IUPAC Name1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane
SMILESCC.CCC.CCC(=O)N1CCC(CSc2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H23F2NOS.C3H8.C2H6/c1-2-21(25)24-11-9-15(10-12-24)14-26-18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23;1-3-2;1-2/h3-8,13,15H,2,9-12,14H2,1H3;3H2,1-2H3;1-2H3
InChIKeyXUGGLMLMZAZZFA-UHFFFAOYSA-N
XLogP7.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane with MolForge

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Related Compounds

1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfinylmethyl]piperidin-1-yl]propan-1-one
CID 155231665
4-[4-[(1-acetylpiperidin-4-yl)methylsulfanyl]-2-fluorophenyl]benzonitrile
CID 155231681
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone
CID 155231683
2-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate
CID 155231667
2-(2-fluorophenoxy)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800933
2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800916
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 56724052
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62372547
propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66672731

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane?
The IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane (CID 155712413) is 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane.
What is the SMILES notation for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane?
The canonical SMILES for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane is CC.CCC.CCC(=O)N1CCC(CSc2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane?
The InChIKey is XUGGLMLMZAZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NOS.C3H8.C2H6/c1-2-21(25)24-11-9-15(10-12-24)14-26-18-6-3-16(4-7-18)19-8-5-17(22)13-20(19)23;1-3-2;1-2/h3-8,13,15H,2,9-12,14H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane?
1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane has a molecular weight of 449.65 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane is sourced from PubChem (CID 155712413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).