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

C20H26F3N5O5S — CID 169096104

IUPACethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C(F)(F)F)C1
InChIInChI=1S/C20H26F3N5O5S/c1-4-32-17(29)10-13-6-5-9-28(11-13)15-8-7-14(24-19(15)20(21,22)23)18-16(27(2)26-25-18)12-33-34(3,30)31/h7-8,13H,4-6,9-12H2,1-3H3/t13-/m1/s1
InChIKeyBVPZMBNRFHKWOC-CYBMUJFWSA-N
MW505.52 g/mol
LogP2.54
Rot. Bonds8

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

ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096104) has the molecular formula C20H26F3N5O5S and a molecular weight of 505.52 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID169096104
Molecular FormulaC20H26F3N5O5S
Molecular Weight505.52 g/mol
Exact Mass505.16
IUPAC Nameethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C(F)(F)F)C1
InChIInChI=1S/C20H26F3N5O5S/c1-4-32-17(29)10-13-6-5-9-28(11-13)15-8-7-14(24-19(15)20(21,22)23)18-16(27(2)26-25-18)12-33-34(3,30)31/h7-8,13H,4-6,9-12H2,1-3H3/t13-/m1/s1
InChIKeyBVPZMBNRFHKWOC-CYBMUJFWSA-N
XLogP2.54
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.54
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-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate (CID 169096104) is ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is BVPZMBNRFHKWOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26F3N5O5S/c1-4-32-17(29)10-13-6-5-9-28(11-13)15-8-7-14(24-19(15)20(21,22)23)18-16(27(2)26-25-18)12-33-34(3,30)31/h7-8,13H,4-6,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 505.52 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).