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

C16H22F3N3O3 — CID 609235

IUPACethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)CC(C)C)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-5-25-14(24)15(16(17,18)19,22-13(23)9-10(2)3)21-12-8-6-7-11(4)20-12/h6-8,10H,5,9H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyMUOYLSOIXRSDAC-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.79
Rot. Bonds7

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

ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate (PubChem CID 609235) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
PubChem CID609235
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nameethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)CC(C)C)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-5-25-14(24)15(16(17,18)19,22-13(23)9-10(2)3)21-12-8-6-7-11(4)20-12/h6-8,10H,5,9H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyMUOYLSOIXRSDAC-UHFFFAOYSA-N
XLogP2.79
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.79
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-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate (CID 609235) is ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate is CCOC(=O)C(NC(=O)CC(C)C)(Nc1cccc(C)n1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is MUOYLSOIXRSDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-5-25-14(24)15(16(17,18)19,22-13(23)9-10(2)3)21-12-8-6-7-11(4)20-12/h6-8,10H,5,9H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate?
ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 361.36 g/mol, XLogP of 2.79, 7 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-(3-methylbutanoylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 609235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).