(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C25H21ClF3N5O4 — CID 130278200

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 130278200) has the molecular formula C25H21ClF3N5O4 and a molecular weight of 547.92 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• PubChem CID: 130278200
• Molecular Formula: C25H21ClF3N5O4
• Molecular Weight: 547.92 g/mol
• Exact Mass: 547.12
• IUPAC Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• SMILES: C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3nc(C(F)(F)F)ccc3c2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C25H21ClF3N5O4/c1-13(21(35)36)14(2)34-23(37)32-22(33(24(34)38)12-15-3-6-17(26)7-4-15)30-18-8-9-19-16(11-18)5-10-20(31-19)25(27,28)29/h3-11,13-14H,12H2,1-2H3,(H,35,36)(H,30,32,37)/t13-,14+/m1/s1
• InChIKey: UTNDJTRLSQCEIA-KGLIPLIRSA-N
• XLogP: 4.70
• TPSA: 119.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.92
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 130278200) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3nc(C(F)(F)F)ccc3c2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The InChIKey is UTNDJTRLSQCEIA-KGLIPLIRSA-N. The full InChI is InChI=1S/C25H21ClF3N5O4/c1-13(21(35)36)14(2)34-23(37)32-22(33(24(34)38)12-15-3-6-17(26)7-4-15)30-18-8-9-19-16(11-18)5-10-20(31-19)25(27,28)29/h3-11,13-14H,12H2,1-2H3,(H,35,36)(H,30,32,37)/t13-,14+/m1/s1.

What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 547.92 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)quinolin-6-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 130278200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).