4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid

C21H24F2N2O6S — CID 141105715

IUPAC4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCc1c(OC2CCN(C(=O)O)CC2)ccnc1Oc1cc(F)c(CCS(C)(=O)=O)cc1F
InChIInChI=1S/C21H24F2N2O6S/c1-13-18(30-15-4-8-25(9-5-15)21(26)27)3-7-24-20(13)31-19-12-16(22)14(11-17(19)23)6-10-32(2,28)29/h3,7,11-12,15H,4-6,8-10H2,1-2H3,(H,26,27)
InChIKeyRNINELDNDHFKSY-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.57
Rot. Bonds7

About 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid

4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid (PubChem CID 141105715) has the molecular formula C21H24F2N2O6S and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid
PubChem CID141105715
Molecular FormulaC21H24F2N2O6S
Molecular Weight470.49 g/mol
Exact Mass470.13
IUPAC Name4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCc1c(OC2CCN(C(=O)O)CC2)ccnc1Oc1cc(F)c(CCS(C)(=O)=O)cc1F
InChIInChI=1S/C21H24F2N2O6S/c1-13-18(30-15-4-8-25(9-5-15)21(26)27)3-7-24-20(13)31-19-12-16(22)14(11-17(19)23)6-10-32(2,28)29/h3,7,11-12,15H,4-6,8-10H2,1-2H3,(H,26,27)
InChIKeyRNINELDNDHFKSY-UHFFFAOYSA-N
XLogP3.57
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid with MolForge

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Related Compounds

propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856776
4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate
CID 160552206
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90832316
propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856831
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577
propan-2-yl 4-[5-cyclopropyl-6-[2,5-difluoro-4-(2-hydroxyethyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11352022
4-[[2-(5-fluoro-2-methyl-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 141148261
4-[[2-(2-fluoro-4-methylsulfonylanilino)-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 141132562
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779485
4-(6-iodoquinolin-4-yl)oxypiperidine-1-carboxylic acid
CID 69468516
4-[4-[(3-ethyl-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
CID 123196855

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid (CID 141105715) is 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid is Cc1c(OC2CCN(C(=O)O)CC2)ccnc1Oc1cc(F)c(CCS(C)(=O)=O)cc1F.
What is the InChIKey of 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The InChIKey is RNINELDNDHFKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O6S/c1-13-18(30-15-4-8-25(9-5-15)21(26)27)3-7-24-20(13)31-19-12-16(22)14(11-17(19)23)6-10-32(2,28)29/h3,7,11-12,15H,4-6,8-10H2,1-2H3,(H,26,27).
What are the key properties of 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid has a molecular weight of 470.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 141105715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).