propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate

C24H30F2N2O6S — CID 59856732

IUPACpropan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Oc1cc(F)c(CCS(C)(=O)=O)cc1F
InChIInChI=1S/C24H30F2N2O6S/c1-15(2)32-24(29)28-10-6-18(7-11-28)33-21-5-9-27-23(16(21)3)34-22-14-19(25)17(13-20(22)26)8-12-35(4,30)31/h5,9,13-15,18H,6-8,10-12H2,1-4H3
InChIKeyWNTHAKJCMKXUDR-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.44
Rot. Bonds8

About propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 59856732) has the molecular formula C24H30F2N2O6S and a molecular weight of 512.58 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID59856732
Molecular FormulaC24H30F2N2O6S
Molecular Weight512.58 g/mol
Exact Mass512.18
IUPAC Namepropan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Oc1cc(F)c(CCS(C)(=O)=O)cc1F
InChIInChI=1S/C24H30F2N2O6S/c1-15(2)32-24(29)28-10-6-18(7-11-28)33-21-5-9-27-23(16(21)3)34-22-14-19(25)17(13-20(22)26)8-12-35(4,30)31/h5,9,13-15,18H,6-8,10-12H2,1-4H3
InChIKeyWNTHAKJCMKXUDR-UHFFFAOYSA-N
XLogP4.44
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 102361261
CID 102361261
[(2S)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 145984643
4-(2,2-difluoroethoxy)-2-{[(3R,6R)-6-methyl-1-({2-[(methylsulfonyl)methyl] phenyl}carbonyl)piperidin-3-yl]oxy}pyridine
CID 78324939
N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-1-propanesulfonamide
CID 42463006
3-(4-(Pyridin-3-ylmethoxy)benzyl)-1,3-oxazinan-2-one
CID 44591682
2-(Benzylthio)-1-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)ethanone
CID 71798733
3-(Phenylsulfonyl)-1-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)propan-1-one
CID 71798758
(E)-2-((1-(styrylsulfonyl)piperidin-4-yl)oxy)-5-(trifluoromethyl)pyridine
CID 71798797
N,N-dimethyl-1-[4-({5-[(methylsulfonyl)methyl]pyridin-2-yl}oxy)phenyl]methanamine
CID 56723185
2-((1-((4-Fluorobenzyl)sulfonyl)piperidin-4-yl)oxy)-5-(trifluoromethyl)pyridine
CID 71798800
Propan-2-yl 4-[6-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11329723
2-[[4-[[5-(4-Fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid
CID 22646688

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 59856732) is propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Oc1cc(F)c(CCS(C)(=O)=O)cc1F.
What is the InChIKey of propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is WNTHAKJCMKXUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O6S/c1-15(2)32-24(29)28-10-6-18(7-11-28)33-21-5-9-27-23(16(21)3)34-22-14-19(25)17(13-20(22)26)8-12-35(4,30)31/h5,9,13-15,18H,6-8,10-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 512.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 59856732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).