1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione

C21H24F2N4O4 — CID 76821111

IUPAC1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(CCO)C(=O)N2Cc2ccc(F)cc2)cc1F
InChIInChI=1S/C21H24F2N4O4/c1-13(2)31-18-8-7-16(11-17(18)23)24-19-25-20(29)26(9-10-28)21(30)27(19)12-14-3-5-15(22)6-4-14/h3-8,11,13,19,24,28H,9-10,12H2,1-2H3,(H,25,29)
InChIKeyAOSYSUKODJUUCT-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.09
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione

1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione (PubChem CID 76821111) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione
PubChem CID76821111
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(CCO)C(=O)N2Cc2ccc(F)cc2)cc1F
InChIInChI=1S/C21H24F2N4O4/c1-13(2)31-18-8-7-16(11-17(18)23)24-19-25-20(29)26(9-10-28)21(30)27(19)12-14-3-5-15(22)6-4-14/h3-8,11,13,19,24,28H,9-10,12H2,1-2H3,(H,25,29)
InChIKeyAOSYSUKODJUUCT-UHFFFAOYSA-N
XLogP3.09
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione (CID 76821111) is 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione is CC(C)Oc1ccc(NC2NC(=O)N(CCO)C(=O)N2Cc2ccc(F)cc2)cc1F.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is AOSYSUKODJUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-13(2)31-18-8-7-16(11-17(18)23)24-19-25-20(29)26(9-10-28)21(30)27(19)12-14-3-5-15(22)6-4-14/h3-8,11,13,19,24,28H,9-10,12H2,1-2H3,(H,25,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione?
1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 434.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(2-hydroxyethyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).