[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone

C17H16F3N5O2 — CID 46368154

IUPAC[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2nc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C17H16F3N5O2/c1-10-4-6-24(7-5-10)15(26)14-22-16-21-11(12-3-2-8-27-12)9-13(17(18,19)20)25(16)23-14/h2-3,8-10H,4-7H2,1H3
InChIKeyNTBXQUNKOWHQMI-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.28
Rot. Bonds2

About [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone

[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 46368154) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID46368154
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2nc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C17H16F3N5O2/c1-10-4-6-24(7-5-10)15(26)14-22-16-21-11(12-3-2-8-27-12)9-13(17(18,19)20)25(16)23-14/h2-3,8-10H,4-7H2,1H3
InChIKeyNTBXQUNKOWHQMI-UHFFFAOYSA-N
XLogP3.28
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 46368154) is [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2nc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is NTBXQUNKOWHQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-10-4-6-24(7-5-10)15(26)14-22-16-21-11(12-3-2-8-27-12)9-13(17(18,19)20)25(16)23-14/h2-3,8-10H,4-7H2,1H3.
What are the key properties of [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 379.34 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 46368154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).