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

C15H20F3N3O3 — CID 4108499

IUPACmethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)CC(C)C)(Nc1ncccc1C)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-9(2)8-11(22)20-14(13(23)24-4,15(16,17)18)21-12-10(3)6-5-7-19-12/h5-7,9H,8H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyICFWPPSHUHEEKZ-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.40
Rot. Bonds6

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

methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate (PubChem CID 4108499) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
PubChem CID4108499
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Namemethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)CC(C)C)(Nc1ncccc1C)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-9(2)8-11(22)20-14(13(23)24-4,15(16,17)18)21-12-10(3)6-5-7-19-12/h5-7,9H,8H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyICFWPPSHUHEEKZ-UHFFFAOYSA-N
XLogP2.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate (CID 4108499) is methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate is COC(=O)C(NC(=O)CC(C)C)(Nc1ncccc1C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is ICFWPPSHUHEEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-9(2)8-11(22)20-14(13(23)24-4,15(16,17)18)21-12-10(3)6-5-7-19-12/h5-7,9H,8H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate?
methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 347.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 4108499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).