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

C23H18ClF5N4O5 — CID 175381406

About 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,3-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)-1,1,3-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid (PubChem CID 175381406) 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)-1,1,3-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)-1,1,3-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
• PubChem CID: 175381406
• 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)-1,1,3-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
• SMILES: O=C(Nc1c(F)cccc1Cl)c1cc(F)c(-n2nc(C(=O)O)n(C3CCC3)c2=O)cc1O[C@@H](CF)C(F)F
• InChI: InChI=1S/C23H18ClF5N4O5/c24-12-5-2-6-13(26)18(12)30-21(34)11-7-14(27)15(8-16(11)38-17(9-25)19(28)29)33-23(37)32(10-3-1-4-10)20(31-33)22(35)36/h2,5-8,10,17,19H,1,3-4,9H2,(H,30,34)(H,35,36)/t17-/m0/s1
• InChIKey: RPNLFLVZDPLQSP-KRWDZBQOSA-N
• XLogP: 4.62
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	4.62
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)-1,1,3-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)-1,1,3-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid (CID 175381406) is 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,3-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)-1,1,3-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)-1,1,3-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid is O=C(Nc1c(F)cccc1Cl)c1cc(F)c(-n2nc(C(=O)O)n(C3CCC3)c2=O)cc1O[C@@H](CF)C(F)F.

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

The InChIKey is RPNLFLVZDPLQSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18ClF5N4O5/c24-12-5-2-6-13(26)18(12)30-21(34)11-7-14(27)15(8-16(11)38-17(9-25)19(28)29)33-23(37)32(10-3-1-4-10)20(31-33)22(35)36/h2,5-8,10,17,19H,1,3-4,9H2,(H,30,34)(H,35,36)/t17-/m0/s1.

What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,3-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)-1,1,3-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 4.62, 9 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)-1,1,3-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 175381406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).