ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate

C20H27F2N5O5S — CID 166105548

IUPACethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CC(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)CC(F)(F)C1
InChIInChI=1S/C20H27F2N5O5S/c1-5-31-18(28)10-27-9-14(8-20(21,22)12-27)15-6-7-16(23-13(15)2)19-17(26(3)25-24-19)11-32-33(4,29)30/h6-7,14H,5,8-12H2,1-4H3
InChIKeyODNIPKBVMIBWQJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP1.65
Rot. Bonds8

About ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate

ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate (PubChem CID 166105548) has the molecular formula C20H27F2N5O5S and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate
PubChem CID166105548
Molecular FormulaC20H27F2N5O5S
Molecular Weight487.53 g/mol
Exact Mass487.17
IUPAC Nameethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CC(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)CC(F)(F)C1
InChIInChI=1S/C20H27F2N5O5S/c1-5-31-18(28)10-27-9-14(8-20(21,22)12-27)15-6-7-16(23-13(15)2)19-17(26(3)25-24-19)11-32-33(4,29)30/h6-7,14H,5,8-12H2,1-4H3
InChIKeyODNIPKBVMIBWQJ-UHFFFAOYSA-N
XLogP1.65
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 162729754
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729939
methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730003
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730017
Ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730087
Methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 162730285
Methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 163500384
Methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 169096042
methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 169096089
Methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096103
ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 169096104
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate (CID 166105548) is ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate is CCOC(=O)CN1CC(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)CC(F)(F)C1.
What is the InChIKey of ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate?
The InChIKey is ODNIPKBVMIBWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O5S/c1-5-31-18(28)10-27-9-14(8-20(21,22)12-27)15-6-7-16(23-13(15)2)19-17(26(3)25-24-19)11-32-33(4,29)30/h6-7,14H,5,8-12H2,1-4H3.
What are the key properties of ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate?
ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate has a molecular weight of 487.53 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate is sourced from PubChem (CID 166105548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).