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

C13H16F3N3O3 — CID 4536604

IUPACmethyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate
SMILESCCC(=O)NC(Nc1ncccc1C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-4-9(20)18-12(11(21)22-3,13(14,15)16)19-10-8(2)6-5-7-17-10/h5-7H,4H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyKHFDYPHSBBUZGQ-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.76
Rot. Bonds5

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

methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate (PubChem CID 4536604) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate
PubChem CID4536604
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Namemethyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate
SMILESCCC(=O)NC(Nc1ncccc1C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-4-9(20)18-12(11(21)22-3,13(14,15)16)19-10-8(2)6-5-7-17-10/h5-7H,4H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyKHFDYPHSBBUZGQ-UHFFFAOYSA-N
XLogP1.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.76
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 methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate (CID 4536604) is methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate is CCC(=O)NC(Nc1ncccc1C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate?
The InChIKey is KHFDYPHSBBUZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-4-9(20)18-12(11(21)22-3,13(14,15)16)19-10-8(2)6-5-7-17-10/h5-7H,4H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate?
methyl 3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate has a molecular weight of 319.28 g/mol, XLogP of 1.76, 5 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-methyl-2-pyridinyl)amino]-2-(propanoylamino)propanoate is sourced from PubChem (CID 4536604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).