[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

C26H32FIN2O3S — CID 143698147

IUPAC[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
SMILESCC(C(=O)O[C@H]1CN(CC(=O)c2cccc(F)c2)CCC1CI)(c1cccs1)N1CCCCC1
InChIInChI=1S/C26H32FIN2O3S/c1-26(24-9-6-14-34-24,30-11-3-2-4-12-30)25(32)33-23-18-29(13-10-20(23)16-28)17-22(31)19-7-5-8-21(27)15-19/h5-9,14-15,20,23H,2-4,10-13,16-18H2,1H3/t20?,23-,26?/m0/s1
InChIKeyCIMWHGBKWOKUTF-BAOIDCNMSA-N
MW598.52 g/mol
LogP5.14
Rot. Bonds8

About [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (PubChem CID 143698147) has the molecular formula C26H32FIN2O3S and a molecular weight of 598.52 g/mol. Its IUPAC name is [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
PubChem CID143698147
Molecular FormulaC26H32FIN2O3S
Molecular Weight598.52 g/mol
Exact Mass598.12
IUPAC Name[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
SMILESCC(C(=O)O[C@H]1CN(CC(=O)c2cccc(F)c2)CCC1CI)(c1cccs1)N1CCCCC1
InChIInChI=1S/C26H32FIN2O3S/c1-26(24-9-6-14-34-24,30-11-3-2-4-12-30)25(32)33-23-18-29(13-10-20(23)16-28)17-22(31)19-7-5-8-21(27)15-19/h5-9,14-15,20,23H,2-4,10-13,16-18H2,1H3/t20?,23-,26?/m0/s1
InChIKeyCIMWHGBKWOKUTF-BAOIDCNMSA-N
XLogP5.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
CID 69094738
2-[4-(dimethylamino)piperidin-1-yl]-1-(3-fluorophenyl)ethanone
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[(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
CID 44555688
[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
CID 44555684
1-(3-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62024778
1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
CID 114237539
N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
CID 25002122
[(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide
CID 86641420
1-(3-fluorophenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 79069623
1-(3-fluorophenyl)-2-(2-propylpiperidin-1-yl)ethanone
CID 83056229
1-(3-fluorophenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 62052707
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate
CID 97167013

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (CID 143698147) is [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.
What is the SMILES notation for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is CC(C(=O)O[C@H]1CN(CC(=O)c2cccc(F)c2)CCC1CI)(c1cccs1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The InChIKey is CIMWHGBKWOKUTF-BAOIDCNMSA-N. The full InChI is InChI=1S/C26H32FIN2O3S/c1-26(24-9-6-14-34-24,30-11-3-2-4-12-30)25(32)33-23-18-29(13-10-20(23)16-28)17-22(31)19-7-5-8-21(27)15-19/h5-9,14-15,20,23H,2-4,10-13,16-18H2,1H3/t20?,23-,26?/m0/s1.
What are the key properties of [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate has a molecular weight of 598.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-4-(iodomethyl)piperidin-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 143698147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).