2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C21H25FN2O5S — CID 59177750

IUPAC2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OCCF)CC3)cn2)cc1
InChIInChI=1S/C21H25FN2O5S/c1-30(26,27)19-5-2-17(3-6-19)20-7-4-18(14-23-20)29-15-16-8-11-24(12-9-16)21(25)28-13-10-22/h2-7,14,16H,8-13,15H2,1H3
InChIKeyYASCSFHGTPHKMK-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.35
Rot. Bonds7

About 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 59177750) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID59177750
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OCCF)CC3)cn2)cc1
InChIInChI=1S/C21H25FN2O5S/c1-30(26,27)19-5-2-17(3-6-19)20-7-4-18(14-23-20)29-15-16-8-11-24(12-9-16)21(25)28-13-10-22/h2-7,14,16H,8-13,15H2,1H3
InChIKeyYASCSFHGTPHKMK-UHFFFAOYSA-N
XLogP3.35
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 59177750) is 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OCCF)CC3)cn2)cc1.
What is the InChIKey of 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is YASCSFHGTPHKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-30(26,27)19-5-2-17(3-6-19)20-7-4-18(14-23-20)29-15-16-8-11-24(12-9-16)21(25)28-13-10-22/h2-7,14,16H,8-13,15H2,1H3.
What are the key properties of 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59177750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).