methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate

C16H13F3N2O3 — CID 58882903

IUPACmethyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Cc2ccccc2)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3/c1-24-14(22)13-12(21-15(23)16(17,18)19)8-11(9-20-13)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,21,23)
InChIKeyHOORFPOKSRKRHR-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.96
Rot. Bonds4

About methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate

methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate (PubChem CID 58882903) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate
PubChem CID58882903
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Cc2ccccc2)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3/c1-24-14(22)13-12(21-15(23)16(17,18)19)8-11(9-20-13)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,21,23)
InChIKeyHOORFPOKSRKRHR-UHFFFAOYSA-N
XLogP2.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate (CID 58882903) is methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate is COC(=O)c1ncc(Cc2ccccc2)cc1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate?
The InChIKey is HOORFPOKSRKRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-24-14(22)13-12(21-15(23)16(17,18)19)8-11(9-20-13)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,21,23).
What are the key properties of methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate?
methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate has a molecular weight of 338.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-3-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 58882903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).