(2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C26H25ClF6N4O6 — CID 121295546

About (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295546) has the molecular formula C26H25ClF6N4O6 and a molecular weight of 638.95 g/mol. Its IUPAC name is (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
• PubChem CID: 121295546
• Molecular Formula: C26H25ClF6N4O6
• Molecular Weight: 638.95 g/mol
• Exact Mass: 638.14
• IUPAC Name: (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
• SMILES: C[C@@H](Cn1c(=O)nc(Nc2ccc(O[C@H](C)C(F)(F)F)c(O[C@H](C)C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
• InChI: InChI=1S/C26H25ClF6N4O6/c1-13(21(38)39)11-37-23(40)35-22(36(24(37)41)12-16-4-6-17(27)7-5-16)34-18-8-9-19(42-14(2)25(28,29)30)20(10-18)43-15(3)26(31,32)33/h4-10,13-15H,11-12H2,1-3H3,(H,38,39)(H,34,35,40)/t13-,14+,15+/m0/s1
• InChIKey: ICQBCSSKNIFTJJ-RRFJBIMHSA-N
• XLogP: 5.23
• TPSA: 124.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.95
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295546) is (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is C[C@@H](Cn1c(=O)nc(Nc2ccc(O[C@H](C)C(F)(F)F)c(O[C@H](C)C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.

What is the InChIKey of (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The InChIKey is ICQBCSSKNIFTJJ-RRFJBIMHSA-N. The full InChI is InChI=1S/C26H25ClF6N4O6/c1-13(21(38)39)11-37-23(40)35-22(36(24(37)41)12-16-4-6-17(27)7-5-16)34-18-8-9-19(42-14(2)25(28,29)30)20(10-18)43-15(3)26(31,32)33/h4-10,13-15H,11-12H2,1-3H3,(H,38,39)(H,34,35,40)/t13-,14+,15+/m0/s1.

What are the key properties of (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

(2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 638.95 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).