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

C19H20F3N3O3 — CID 2729396

IUPACethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(C)c1)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C19H20F3N3O3/c1-4-28-17(27)18(19(20,21)22,24-15-10-6-8-13(3)23-15)25-16(26)14-9-5-7-12(2)11-14/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyOOZGOHDXNLRPJP-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.36
Rot. Bonds6

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

ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate (PubChem CID 2729396) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate
PubChem CID2729396
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Nameethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(C)c1)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C19H20F3N3O3/c1-4-28-17(27)18(19(20,21)22,24-15-10-6-8-13(3)23-15)25-16(26)14-9-5-7-12(2)11-14/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyOOZGOHDXNLRPJP-UHFFFAOYSA-N
XLogP3.36
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.36
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-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate (CID 2729396) is ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate is CCOC(=O)C(NC(=O)c1cccc(C)c1)(Nc1cccc(C)n1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is OOZGOHDXNLRPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-4-28-17(27)18(19(20,21)22,24-15-10-6-8-13(3)23-15)25-16(26)14-9-5-7-12(2)11-14/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate?
ethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 395.38 g/mol, XLogP of 3.36, 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-[(3-methylbenzoyl)amino]-2-[(6-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 2729396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).