methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate

C13H11F7N2O3 — CID 90010156

IUPACmethyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C13H11F7N2O3/c1-25-10(24)5-4-9(23)22-8-3-2-7(6-21-8)11(14,12(15,16)17)13(18,19)20/h2-3,6H,4-5H2,1H3,(H,21,22,23)
InChIKeyYZLZOWYHWJVDAT-UHFFFAOYSA-N
MW376.23 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate

methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate (PubChem CID 90010156) has the molecular formula C13H11F7N2O3 and a molecular weight of 376.23 g/mol. Its IUPAC name is methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate
PubChem CID90010156
Molecular FormulaC13H11F7N2O3
Molecular Weight376.23 g/mol
Exact Mass376.07
IUPAC Namemethyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C13H11F7N2O3/c1-25-10(24)5-4-9(23)22-8-3-2-7(6-21-8)11(14,12(15,16)17)13(18,19)20/h2-3,6H,4-5H2,1H3,(H,21,22,23)
InChIKeyYZLZOWYHWJVDAT-UHFFFAOYSA-N
XLogP3.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate (CID 90010156) is methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate?
The InChIKey is YZLZOWYHWJVDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7N2O3/c1-25-10(24)5-4-9(23)22-8-3-2-7(6-21-8)11(14,12(15,16)17)13(18,19)20/h2-3,6H,4-5H2,1H3,(H,21,22,23).
What are the key properties of methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate?
methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate has a molecular weight of 376.23 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-pyridinyl]amino]-4-oxobutanoate is sourced from PubChem (CID 90010156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).