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

C26H24ClFN4O3 — CID 58578603

IUPAC3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(Cc3ccccc3)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H24ClFN4O3/c1-17(2)35-23-13-12-21(14-22(23)28)29-24-30-25(33)32(16-18-6-4-3-5-7-18)26(34)31(24)15-19-8-10-20(27)11-9-19/h3-14,17H,15-16H2,1-2H3,(H,29,30,33)
InChIKeyCRXFJQFRHPYGEW-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.82
Rot. Bonds8

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

3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 58578603) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
PubChem CID58578603
Molecular FormulaC26H24ClFN4O3
Molecular Weight494.95 g/mol
Exact Mass494.15
IUPAC Name3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(Cc3ccccc3)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H24ClFN4O3/c1-17(2)35-23-13-12-21(14-22(23)28)29-24-30-25(33)32(16-18-6-4-3-5-7-18)26(34)31(24)15-19-8-10-20(27)11-9-19/h3-14,17H,15-16H2,1-2H3,(H,29,30,33)
InChIKeyCRXFJQFRHPYGEW-UHFFFAOYSA-N
XLogP4.82
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 58578603) is 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(Cc3ccccc3)c(=O)n2Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The InChIKey is CRXFJQFRHPYGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c1-17(2)35-23-13-12-21(14-22(23)28)29-24-30-25(33)32(16-18-6-4-3-5-7-18)26(34)31(24)15-19-8-10-20(27)11-9-19/h3-14,17H,15-16H2,1-2H3,(H,29,30,33).
What are the key properties of 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 494.95 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).