methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate

C14H19F3N2O3 — CID 170948684

IUPACmethyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(CNCC(C)C)cn(CC(F)(F)F)c1=O
InChIInChI=1S/C14H19F3N2O3/c1-9(2)5-18-6-10-4-11(13(21)22-3)12(20)19(7-10)8-14(15,16)17/h4,7,9,18H,5-6,8H2,1-3H3
InChIKeyJSSLICYFLRBXGT-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.94
Rot. Bonds6

About methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate

methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate (PubChem CID 170948684) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
PubChem CID170948684
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Namemethyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(CNCC(C)C)cn(CC(F)(F)F)c1=O
InChIInChI=1S/C14H19F3N2O3/c1-9(2)5-18-6-10-4-11(13(21)22-3)12(20)19(7-10)8-14(15,16)17/h4,7,9,18H,5-6,8H2,1-3H3
InChIKeyJSSLICYFLRBXGT-UHFFFAOYSA-N
XLogP1.94
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate (CID 170948684) is methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate is COC(=O)c1cc(CNCC(C)C)cn(CC(F)(F)F)c1=O.
What is the InChIKey of methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The InChIKey is JSSLICYFLRBXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-9(2)5-18-6-10-4-11(13(21)22-3)12(20)19(7-10)8-14(15,16)17/h4,7,9,18H,5-6,8H2,1-3H3.
What are the key properties of methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate has a molecular weight of 320.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate is sourced from PubChem (CID 170948684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).