propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C22H27FN2O5S — CID 59177747

IUPACpropan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1
InChIInChI=1S/C22H27FN2O5S/c1-15(2)30-22(26)25-10-8-16(9-11-25)14-29-17-4-7-21(24-13-17)19-6-5-18(12-20(19)23)31(3,27)28/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyYZVJXJLSLIEDRO-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.93
Rot. Bonds6

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

propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 59177747) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID59177747
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Namepropan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1
InChIInChI=1S/C22H27FN2O5S/c1-15(2)30-22(26)25-10-8-16(9-11-25)14-29-17-4-7-21(24-13-17)19-6-5-18(12-20(19)23)31(3,27)28/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyYZVJXJLSLIEDRO-UHFFFAOYSA-N
XLogP3.93
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperazine-1-carboxylate
CID 60155099
Tert-butyl 4-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]piperazine-1-carboxylate
CID 60155100
Propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449861
4-[5-(2-Fluoro-4-methanesulfonyl-phenyl)-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid isopropyl ester
CID 71736723
2-Ethoxy-3-(6-methoxy-3-pyridyl)-5-(4-methylsulfonylphenyl)pyridine
CID 72713959
US10023592, Example 330
CID 118022190
4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate
CID 15945583
[4-[3-(Fluoromethoxy)-2-pyridinyl]phenyl]-imino-methyl-oxo-lambda6-sulfane
CID 168289625
4-(4-Fluorophenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one
CID 172436755
4-(3-((4-Fluorobenzyl)sulfonyl)-5-(5-methoxypyridin-3-yl)phenyl)morpholine
CID 146177522
US20240400579, Example 247A
CID 168907459
US20240400579, Example 244
CID 168907584

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 59177747) is propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is YZVJXJLSLIEDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-15(2)30-22(26)25-10-8-16(9-11-25)14-29-17-4-7-21(24-13-17)19-6-5-18(12-20(19)23)31(3,27)28/h4-7,12-13,15-16H,8-11,14H2,1-3H3.
What are the key properties of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59177747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).