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

C20H28FN5O5S — CID 162730087

IUPACethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)C1
InChIInChI=1S/C20H28FN5O5S/c1-5-30-18(27)9-14-7-6-8-26(11-14)20-13(2)22-16(10-15(20)21)19-17(25(3)24-23-19)12-31-32(4,28)29/h10,14H,5-9,11-12H2,1-4H3
InChIKeyZLXOWIZVZPVXMZ-UHFFFAOYSA-N
MW469.54 g/mol
LogP1.97
Rot. Bonds8

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

ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162730087) has the molecular formula C20H28FN5O5S and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID162730087
Molecular FormulaC20H28FN5O5S
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Nameethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)C1
InChIInChI=1S/C20H28FN5O5S/c1-5-30-18(27)9-14-7-6-8-26(11-14)20-13(2)22-16(10-15(20)21)19-17(25(3)24-23-19)12-31-32(4,28)29/h10,14H,5-9,11-12H2,1-4H3
InChIKeyZLXOWIZVZPVXMZ-UHFFFAOYSA-N
XLogP1.97
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 162730087) is ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)C1.
What is the InChIKey of ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is ZLXOWIZVZPVXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O5S/c1-5-30-18(27)9-14-7-6-8-26(11-14)20-13(2)22-16(10-15(20)21)19-17(25(3)24-23-19)12-31-32(4,28)29/h10,14H,5-9,11-12H2,1-4H3.
What are the key properties of ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 469.54 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162730087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).