4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid

C19H28FN3O4S — CID 141165031

IUPAC4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCN(C(CF)C3CCN(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C19H28FN3O4S/c1-28(26,27)17-4-2-16(3-5-17)21-10-12-22(13-11-21)18(14-20)15-6-8-23(9-7-15)19(24)25/h2-5,15,18H,6-14H2,1H3,(H,24,25)
InChIKeyFCGMRPSKGDMTRZ-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.94
Rot. Bonds5

About 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid

4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 141165031) has the molecular formula C19H28FN3O4S and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID141165031
Molecular FormulaC19H28FN3O4S
Molecular Weight413.52 g/mol
Exact Mass413.18
IUPAC Name4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCN(C(CF)C3CCN(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C19H28FN3O4S/c1-28(26,27)17-4-2-16(3-5-17)21-10-12-22(13-11-21)18(14-20)15-6-8-23(9-7-15)19(24)25/h2-5,15,18H,6-14H2,1H3,(H,24,25)
InChIKeyFCGMRPSKGDMTRZ-UHFFFAOYSA-N
XLogP1.94
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174545812
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 133452004
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 91186698
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254242
4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylic acid
CID 67183247
4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 141165035
4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 114427648

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid (CID 141165031) is 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(N2CCN(C(CF)C3CCN(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is FCGMRPSKGDMTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O4S/c1-28(26,27)17-4-2-16(3-5-17)21-10-12-22(13-11-21)18(14-20)15-6-8-23(9-7-15)19(24)25/h2-5,15,18H,6-14H2,1H3,(H,24,25).
What are the key properties of 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141165031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).