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

C21H24ClFN4O3 — CID 76821275

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
SMILESCCN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H24ClFN4O3/c1-4-26-20(28)25-19(24-16-9-10-18(17(23)11-16)30-13(2)3)27(21(26)29)12-14-5-7-15(22)8-6-14/h5-11,13,19,24H,4,12H2,1-3H3,(H,25,28)
InChIKeyQFALWYBGQAFDBE-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.63
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione (PubChem CID 76821275) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
PubChem CID76821275
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
SMILESCCN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H24ClFN4O3/c1-4-26-20(28)25-19(24-16-9-10-18(17(23)11-16)30-13(2)3)27(21(26)29)12-14-5-7-15(22)8-6-14/h5-11,13,19,24H,4,12H2,1-3H3,(H,25,28)
InChIKeyQFALWYBGQAFDBE-UHFFFAOYSA-N
XLogP4.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione (CID 76821275) is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione is CCN1C(=O)NC(Nc2ccc(OC(C)C)c(F)c2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?
The InChIKey is QFALWYBGQAFDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c1-4-26-20(28)25-19(24-16-9-10-18(17(23)11-16)30-13(2)3)27(21(26)29)12-14-5-7-15(22)8-6-14/h5-11,13,19,24H,4,12H2,1-3H3,(H,25,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione has a molecular weight of 434.90 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).