methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate

C16H16F3N5O4 — CID 167875246

IUPACmethyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cn(C3CN(C(=O)C(C)(O)C(F)(F)F)C3)nn2)n1
InChIInChI=1S/C16H16F3N5O4/c1-15(27,16(17,18)19)14(26)23-6-9(7-23)24-8-12(21-22-24)10-4-3-5-11(20-10)13(25)28-2/h3-5,8-9,27H,6-7H2,1-2H3
InChIKeyFVLHWSJOZNCOOB-UHFFFAOYSA-N
MW399.33 g/mol
LogP0.82
Rot. Bonds4

About methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate

methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate (PubChem CID 167875246) has the molecular formula C16H16F3N5O4 and a molecular weight of 399.33 g/mol. Its IUPAC name is methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate
PubChem CID167875246
Molecular FormulaC16H16F3N5O4
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC Namemethyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cn(C3CN(C(=O)C(C)(O)C(F)(F)F)C3)nn2)n1
InChIInChI=1S/C16H16F3N5O4/c1-15(27,16(17,18)19)14(26)23-6-9(7-23)24-8-12(21-22-24)10-4-3-5-11(20-10)13(25)28-2/h3-5,8-9,27H,6-7H2,1-2H3
InChIKeyFVLHWSJOZNCOOB-UHFFFAOYSA-N
XLogP0.82
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate (CID 167875246) is methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cn(C3CN(C(=O)C(C)(O)C(F)(F)F)C3)nn2)n1.
What is the InChIKey of methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate?
The InChIKey is FVLHWSJOZNCOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O4/c1-15(27,16(17,18)19)14(26)23-6-9(7-23)24-8-12(21-22-24)10-4-3-5-11(20-10)13(25)28-2/h3-5,8-9,27H,6-7H2,1-2H3.
What are the key properties of methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate?
methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate has a molecular weight of 399.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 167875246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).