3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione

C24H23FN4O3 — CID 76820951

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione
SMILESCCN1C(=O)NC(Nc2ccc(Oc3ccccc3)cc2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C24H23FN4O3/c1-2-28-23(30)27-22(29(24(28)31)16-17-8-10-18(25)11-9-17)26-19-12-14-21(15-13-19)32-20-6-4-3-5-7-20/h3-15,22,26H,2,16H2,1H3,(H,27,30)
InChIKeyFFDPDBHUCWAQQT-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.98
Rot. Bonds7

About 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione

3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione (PubChem CID 76820951) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione
PubChem CID76820951
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione
SMILESCCN1C(=O)NC(Nc2ccc(Oc3ccccc3)cc2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C24H23FN4O3/c1-2-28-23(30)27-22(29(24(28)31)16-17-8-10-18(25)11-9-17)26-19-12-14-21(15-13-19)32-20-6-4-3-5-7-20/h3-15,22,26H,2,16H2,1H3,(H,27,30)
InChIKeyFFDPDBHUCWAQQT-UHFFFAOYSA-N
XLogP4.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione (CID 76820951) is 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione is CCN1C(=O)NC(Nc2ccc(Oc3ccccc3)cc2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione?
The InChIKey is FFDPDBHUCWAQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-2-28-23(30)27-22(29(24(28)31)16-17-8-10-18(25)11-9-17)26-19-12-14-21(15-13-19)32-20-6-4-3-5-7-20/h3-15,22,26H,2,16H2,1H3,(H,27,30).
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione?
3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione has a molecular weight of 434.47 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76820951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).