1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid

C21H22FNO3S — CID 45433583

IUPAC1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(CCSc1ccc(F)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H22FNO3S/c22-17-6-8-18(9-7-17)27-15-10-19(24)23-13-11-21(12-14-23,20(25)26)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,25,26)
InChIKeyCNDONUGTMKFQAX-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.95
Rot. Bonds6

About 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid

1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45433583) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID45433583
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(CCSc1ccc(F)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H22FNO3S/c22-17-6-8-18(9-7-17)27-15-10-19(24)23-13-11-21(12-14-23,20(25)26)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,25,26)
InChIKeyCNDONUGTMKFQAX-UHFFFAOYSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenyl-1-(2-phenylacetyl)piperidine-4-carboxylic acid
CID 9535491
4-Phenyl-1-(3-thiophen-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 75413680
Ethyl 1-(3-methylsulfanylpropanoyl)-4-phenylpiperidine-4-carboxylate
CID 172434568
1-[2-(4-Fluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 22240695
1-[2-(3,4-Difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 122135256
4-[2-(4-Fluorophenyl)sulfanylphenyl]-1-methylpiperidine-4-carboxylic acid
CID 20343980
4-[2-(4-Fluorophenylthio)phenyl]piperidine-4-carboxylic acid
CID 20343982
1-Acetyl-4-[2-(4-fluorophenylthio)phenyl]piperidine-4-carboxylic acid
CID 20343984
1-Methyl-4-[3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]piperidine-4-carboxylic acid
CID 20343986
4-[3-(4-Fluorophenyl)thiophen-2-yl]-1-methylpiperidine-4-carboxylic acid
CID 20344033
4-Phenyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 22240638
4-[(4-Fluorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 22240726

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid (CID 45433583) is 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid is O=C(CCSc1ccc(F)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is CNDONUGTMKFQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c22-17-6-8-18(9-7-17)27-15-10-19(24)23-13-11-21(12-14-23,20(25)26)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,25,26).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45433583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).