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

C13H15ClF3N3O3 — CID 546712

IUPACethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1cccnc1Cl)C(F)(F)F
InChIInChI=1S/C13H15ClF3N3O3/c1-3-9(21)20-12(13(15,16)17,11(22)23-4-2)19-8-6-5-7-18-10(8)14/h5-7,19H,3-4H2,1-2H3,(H,20,21)
InChIKeyHOQZYFZFIPPABI-UHFFFAOYSA-N
MW353.73 g/mol
LogP2.49
Rot. Bonds6

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

ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 546712) has the molecular formula C13H15ClF3N3O3 and a molecular weight of 353.73 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID546712
Molecular FormulaC13H15ClF3N3O3
Molecular Weight353.73 g/mol
Exact Mass353.08
IUPAC Nameethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1cccnc1Cl)C(F)(F)F
InChIInChI=1S/C13H15ClF3N3O3/c1-3-9(21)20-12(13(15,16)17,11(22)23-4-2)19-8-6-5-7-18-10(8)14/h5-7,19H,3-4H2,1-2H3,(H,20,21)
InChIKeyHOQZYFZFIPPABI-UHFFFAOYSA-N
XLogP2.49
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 546712) is ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is CCOC(=O)C(NC(=O)CC)(Nc1cccnc1Cl)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is HOQZYFZFIPPABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O3/c1-3-9(21)20-12(13(15,16)17,11(22)23-4-2)19-8-6-5-7-18-10(8)14/h5-7,19H,3-4H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 353.73 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-3-pyridinyl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is sourced from PubChem (CID 546712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).