ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate

C22H21F3N2O4 — CID 86674290

IUPACethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
SMILESC=C(C)c1cc(C(F)(F)F)cc(-c2ccc(C(=O)NCCC(=O)OCC)nc2)c1C=O
InChIInChI=1S/C22H21F3N2O4/c1-4-31-20(29)7-8-26-21(30)19-6-5-14(11-27-19)17-10-15(22(23,24)25)9-16(13(2)3)18(17)12-28/h5-6,9-12H,2,4,7-8H2,1,3H3,(H,26,30)
InChIKeyQRGONNLRLYIQJX-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.30
Rot. Bonds8

About ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate

ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate (PubChem CID 86674290) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
PubChem CID86674290
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Nameethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
SMILESC=C(C)c1cc(C(F)(F)F)cc(-c2ccc(C(=O)NCCC(=O)OCC)nc2)c1C=O
InChIInChI=1S/C22H21F3N2O4/c1-4-31-20(29)7-8-26-21(30)19-6-5-14(11-27-19)17-10-15(22(23,24)25)9-16(13(2)3)18(17)12-28/h5-6,9-12H,2,4,7-8H2,1,3H3,(H,26,30)
InChIKeyQRGONNLRLYIQJX-UHFFFAOYSA-N
XLogP4.30
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate (CID 86674290) is ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate is C=C(C)c1cc(C(F)(F)F)cc(-c2ccc(C(=O)NCCC(=O)OCC)nc2)c1C=O.
What is the InChIKey of ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is QRGONNLRLYIQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-4-31-20(29)7-8-26-21(30)19-6-5-14(11-27-19)17-10-15(22(23,24)25)9-16(13(2)3)18(17)12-28/h5-6,9-12H,2,4,7-8H2,1,3H3,(H,26,30).
What are the key properties of ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?
ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 434.41 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[2-formyl-3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 86674290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).