[4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

C23H36FN3O4S — CID 174545812

IUPAC[4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(CF)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C23H36FN3O4S/c1-23(2,3)22(28)31-27-11-9-18(10-12-27)21(17-24)26-15-13-25(14-16-26)19-5-7-20(8-6-19)32(4,29)30/h5-8,18,21H,9-17H2,1-4H3
InChIKeyXMWWEWMPXSLHKI-UHFFFAOYSA-N
MW469.62 g/mol
LogP2.77
Rot. Bonds6

About [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174545812) has the molecular formula C23H36FN3O4S and a molecular weight of 469.62 g/mol. Its IUPAC name is [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174545812
Molecular FormulaC23H36FN3O4S
Molecular Weight469.62 g/mol
Exact Mass469.24
IUPAC Name[4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(CF)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C23H36FN3O4S/c1-23(2,3)22(28)31-27-11-9-18(10-12-27)21(17-24)26-15-13-25(14-16-26)19-5-7-20(8-6-19)32(4,29)30/h5-8,18,21H,9-17H2,1-4H3
InChIKeyXMWWEWMPXSLHKI-UHFFFAOYSA-N
XLogP2.77
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 141165031
[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174545815
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 133452004
[4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 18442924
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949571
4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 114427648
[4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174532243
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
CID 80672677
(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254242

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174545812) is [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(C(CF)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1.
What is the InChIKey of [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XMWWEWMPXSLHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3O4S/c1-23(2,3)22(28)31-27-11-9-18(10-12-27)21(17-24)26-15-13-25(14-16-26)19-5-7-20(8-6-19)32(4,29)30/h5-8,18,21H,9-17H2,1-4H3.
What are the key properties of [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 469.62 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174545812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).