1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one

C24H24F4N4O5 — CID 3683119

IUPAC1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)C=Cc3ccc(F)cc3C(F)(F)F)CCO2)n1
InChIInChI=1S/C24H24F4N4O5/c1-3-10-35-21-29-22(36-11-4-2)31-23(30-21)37-15-18-14-32(9-12-34-18)20(33)8-6-16-5-7-17(25)13-19(16)24(26,27)28/h3-8,13,18H,1-2,9-12,14-15H2
InChIKeyGUPKZWFCCKDEBU-UHFFFAOYSA-N
MW524.47 g/mol
LogP3.48
Rot. Bonds11

About 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 3683119) has the molecular formula C24H24F4N4O5 and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID3683119
Molecular FormulaC24H24F4N4O5
Molecular Weight524.47 g/mol
Exact Mass524.17
IUPAC Name1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)C=Cc3ccc(F)cc3C(F)(F)F)CCO2)n1
InChIInChI=1S/C24H24F4N4O5/c1-3-10-35-21-29-22(36-11-4-2)31-23(30-21)37-15-18-14-32(9-12-34-18)20(33)8-6-16-5-7-17(25)13-19(16)24(26,27)28/h3-8,13,18H,1-2,9-12,14-15H2
InChIKeyGUPKZWFCCKDEBU-UHFFFAOYSA-N
XLogP3.48
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 3683119) is 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is C=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)C=Cc3ccc(F)cc3C(F)(F)F)CCO2)n1.
What is the InChIKey of 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is GUPKZWFCCKDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O5/c1-3-10-35-21-29-22(36-11-4-2)31-23(30-21)37-15-18-14-32(9-12-34-18)20(33)8-6-16-5-7-17(25)13-19(16)24(26,27)28/h3-8,13,18H,1-2,9-12,14-15H2.
What are the key properties of 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 524.47 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3683119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).