Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

C₂₀H₂₇F₂N₅O₅S — CID 162730017

About Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162730017) has the molecular formula C₂₀H₂₇F₂N₅O₅S and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
• PubChem CID: 162730017
• Molecular Formula: C₂₀H₂₇F₂N₅O₅S
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.17
• IUPAC Name: ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
• SMILES: CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C(F)F)C1
• InChI: InChI=1S/C20H27F2N5O5S/c1-4-31-17(28)10-13-6-5-9-27(11-13)15-8-7-14(23-19(15)20(21)22)18-16(26(2)25-24-18)12-32-33(3,29)30/h7-8,13,20H,4-6,9-12H2,1-3H3/t13-/m1/s1
• InChIKey: HNCUMUVOYVYEDN-CYBMUJFWSA-N
• XLogP: 2.46
• TPSA: 116.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?

The IUPAC name of Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 162730017) is ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

What is the SMILES notation for Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?

The canonical SMILES for Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C(F)F)C1.

What is the InChIKey of Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?

The InChIKey is HNCUMUVOYVYEDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27F2N5O5S/c1-4-31-17(28)10-13-6-5-9-27(11-13)15-8-7-14(23-19(15)20(21)22)18-16(26(2)25-24-18)12-32-33(3,29)30/h7-8,13,20H,4-6,9-12H2,1-3H3/t13-/m1/s1.

What are the key properties of Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?

Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 487.53 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162730017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162730017 — identifiers, structure, computed properties (public domain)

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