1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

C26H24ClFN4O6S — CID 23450051

About 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 23450051) has the molecular formula C26H24ClFN4O6S and a molecular weight of 575.02 g/mol. Its IUPAC name is 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 23450051
• Molecular Formula: C26H24ClFN4O6S
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.11
• IUPAC Name: 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: COc1cccc(-n2c(=O)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(CC(N)c3ccccc3)c2=O)c1Cl
• InChI: InChI=1S/C26H24ClFN4O6S/c1-38-21-12-7-11-20(23(21)27)32-25(34)30(14-17-18(28)10-6-13-22(17)39(2,36)37)24(33)31(26(32)35)15-19(29)16-8-4-3-5-9-16/h3-13,19H,14-15,29H2,1-2H3
• InChIKey: PBDIQXXTAUOGAG-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 135.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 23450051) is 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(CC(N)c3ccccc3)c2=O)c1Cl.

What is the InChIKey of 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is PBDIQXXTAUOGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O6S/c1-38-21-12-7-11-20(23(21)27)32-25(34)30(14-17-18(28)10-6-13-22(17)39(2,36)37)24(33)31(26(32)35)15-19(29)16-8-4-3-5-9-16/h3-13,19H,14-15,29H2,1-2H3.

What are the key properties of 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?

1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 575.02 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-phenylethyl)-3-(2-chloro-3-methoxyphenyl)-5-[(2-fluoro-6-methylsulfonylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23450051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).