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

C25H21Cl2FN4O4 — CID 23450036

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

1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 23450036) has the molecular formula C25H21Cl2FN4O4 and a molecular weight of 531.37 g/mol. Its IUPAC name is 1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 23450036
• Molecular Formula: C25H21Cl2FN4O4
• Molecular Weight: 531.37 g/mol
• Exact Mass: 530.09
• IUPAC Name: 1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: COc1cccc(-n2c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n(CC(N)c3ccccc3)c2=O)c1F
• InChI: InChI=1S/C25H21Cl2FN4O4/c1-36-21-12-6-11-20(22(21)28)32-24(34)30(13-16-17(26)9-5-10-18(16)27)23(33)31(25(32)35)14-19(29)15-7-3-2-4-8-15/h2-12,19H,13-14,29H2,1H3
• InChIKey: PLVINTUOSAHYSC-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 101.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.37
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione (CID 23450036) is 1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione.

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

The canonical SMILES for 1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione is COc1cccc(-n2c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n(CC(N)c3ccccc3)c2=O)c1F.

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

The InChIKey is PLVINTUOSAHYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN4O4/c1-36-21-12-6-11-20(22(21)28)32-24(34)30(13-16-17(26)9-5-10-18(16)27)23(33)31(25(32)35)14-19(29)15-7-3-2-4-8-15/h2-12,19H,13-14,29H2,1H3.

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

1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 531.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-phenylethyl)-3-[(2,6-dichlorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23450036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).