4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine

C42H52F2N2O2S2 — CID 143209716

IUPAC4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine
SMILESCc1ccc(S(=O)c2ccc(F)cc2)cc1CCCC1CCNCC1.Cc1ccc(S(=O)c2ccc(F)cc2)cc1CCCC1CCNCC1
InChIInChI=1S/2C21H26FNOS/c2*1-16-5-8-21(25(24)20-9-6-19(22)7-10-20)15-18(16)4-2-3-17-11-13-23-14-12-17/h2*5-10,15,17,23H,2-4,11-14H2,1H3
InChIKeySAPDEXHGQQNALN-UHFFFAOYSA-N
MW719.02 g/mol
LogP9.25
Rot. Bonds12

About 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine

4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine (PubChem CID 143209716) has the molecular formula C42H52F2N2O2S2 and a molecular weight of 719.02 g/mol. Its IUPAC name is 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine.

Molecular Properties

Compound Name4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine
PubChem CID143209716
Molecular FormulaC42H52F2N2O2S2
Molecular Weight719.02 g/mol
Exact Mass718.34
IUPAC Name4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine
SMILESCc1ccc(S(=O)c2ccc(F)cc2)cc1CCCC1CCNCC1.Cc1ccc(S(=O)c2ccc(F)cc2)cc1CCCC1CCNCC1
InChIInChI=1S/2C21H26FNOS/c2*1-16-5-8-21(25(24)20-9-6-19(22)7-10-20)15-18(16)4-2-3-17-11-13-23-14-12-17/h2*5-10,15,17,23H,2-4,11-14H2,1H3
InChIKeySAPDEXHGQQNALN-UHFFFAOYSA-N
XLogP9.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.02
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,4-difluorophenyl)propyl]piperidine
CID 21180653
4-[3-(2-methylphenyl)propyl]piperidine
CID 54301052
4-[3-(2,4-difluorophenyl)propyl]piperidine;hydrochloride
CID 21180652
4-[3-(3,4-dimethylphenyl)propyl]piperidine
CID 82289413
4-[2-(5-bromo-2-methylphenyl)ethyl]piperidine
CID 116925720
4-[3-(3,5-difluorophenyl)propyl]piperidine
CID 21180614
4-[3-(2-methoxyphenyl)propyl]piperidine
CID 22751111
4-[3-(3,4-difluorophenyl)propyl]piperidine
CID 18187745
4-[3-(7-methylnaphthalen-1-yl)propyl]piperidine
CID 58227815
2-(2-cyclohexylethyl)-4-fluoro-1-methylbenzene;2-(2-cyclopentylethyl)-4-fluoro-1-methylbenzene;ethene
CID 145488932
4-[4,4-bis(4-fluorophenyl)butyl]piperidine
CID 19857167
2-(2-methylphenyl)-N-(2-piperidin-4-ylethyl)acetamide
CID 54943798

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine?
The IUPAC name of 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine (CID 143209716) is 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine.
What is the SMILES notation for 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine?
The canonical SMILES for 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine is Cc1ccc(S(=O)c2ccc(F)cc2)cc1CCCC1CCNCC1.Cc1ccc(S(=O)c2ccc(F)cc2)cc1CCCC1CCNCC1.
What is the InChIKey of 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine?
The InChIKey is SAPDEXHGQQNALN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26FNOS/c2*1-16-5-8-21(25(24)20-9-6-19(22)7-10-20)15-18(16)4-2-3-17-11-13-23-14-12-17/h2*5-10,15,17,23H,2-4,11-14H2,1H3.
What are the key properties of 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine?
4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine has a molecular weight of 719.02 g/mol, XLogP of 9.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-fluorophenyl)sulfinyl-2-methylphenyl]propyl]piperidine is sourced from PubChem (CID 143209716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).