1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid

C23H18ClF5N4O5 — CID 134470299

About 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid

1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid (PubChem CID 134470299) has the molecular formula C23H18ClF5N4O5 and a molecular weight of 560.86 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
• PubChem CID: 134470299
• Molecular Formula: C23H18ClF5N4O5
• Molecular Weight: 560.86 g/mol
• Exact Mass: 560.09
• IUPAC Name: 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
• SMILES: C[C@H](Oc1cc(-n2nc(C(=O)O)n(C3CCC3)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H18ClF5N4O5/c1-10(23(27,28)29)38-17-9-16(33-22(37)32(11-4-2-5-11)19(31-33)21(35)36)15(26)8-12(17)20(34)30-18-13(24)6-3-7-14(18)25/h3,6-11H,2,4-5H2,1H3,(H,30,34)(H,35,36)/t10-/m0/s1
• InChIKey: ZZXLFVBNZXVAJN-JTQLQIEISA-N
• XLogP: 4.97
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid?

The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid (CID 134470299) is 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid.

What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid?

The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid is C[C@H](Oc1cc(-n2nc(C(=O)O)n(C3CCC3)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F.

What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid?

The InChIKey is ZZXLFVBNZXVAJN-JTQLQIEISA-N. The full InChI is InChI=1S/C23H18ClF5N4O5/c1-10(23(27,28)29)38-17-9-16(33-22(37)32(11-4-2-5-11)19(31-33)21(35)36)15(26)8-12(17)20(34)30-18-13(24)6-3-7-14(18)25/h3,6-11H,2,4-5H2,1H3,(H,30,34)(H,35,36)/t10-/m0/s1.

What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid?

1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid has a molecular weight of 560.86 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 134470299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).