ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate

C14H18F3N3O3 — CID 609234

IUPACethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-4-11(21)20-13(14(15,16)17,12(22)23-5-2)19-10-8-6-7-9(3)18-10/h6-8H,4-5H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUAOMXWSDYRNVEX-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.15
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate

ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate (PubChem CID 609234) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate
PubChem CID609234
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Nameethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-4-11(21)20-13(14(15,16)17,12(22)23-5-2)19-10-8-6-7-9(3)18-10/h6-8H,4-5H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUAOMXWSDYRNVEX-UHFFFAOYSA-N
XLogP2.15
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate (CID 609234) is ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate is CCOC(=O)C(NC(=O)CC)(Nc1cccc(C)n1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate?
The InChIKey is UAOMXWSDYRNVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-4-11(21)20-13(14(15,16)17,12(22)23-5-2)19-10-8-6-7-9(3)18-10/h6-8H,4-5H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate?
ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate has a molecular weight of 333.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate is sourced from PubChem (CID 609234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).