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

C22H18ClF5N4O5 — CID 134470198

About 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-oxo-4-propyl-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]-5-oxo-4-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 134470198) has the molecular formula C22H18ClF5N4O5 and a molecular weight of 548.85 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-oxo-4-propyl-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]-5-oxo-4-propyl-1,2,4-triazole-3-carboxylic acid
• PubChem CID: 134470198
• Molecular Formula: C22H18ClF5N4O5
• Molecular Weight: 548.85 g/mol
• Exact Mass: 548.09
• IUPAC Name: 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-oxo-4-propyl-1,2,4-triazole-3-carboxylic acid
• SMILES: CCCn1c(C(=O)O)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
• InChI: InChI=1S/C22H18ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h4-6,8-10H,3,7H2,1-2H3,(H,29,33)(H,34,35)/t10-/m0/s1
• InChIKey: JVBRDCRTUMDDCU-JTQLQIEISA-N
• XLogP: 4.66
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.85
LogP ≤ 5	4.66
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]-5-oxo-4-propyl-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]-5-oxo-4-propyl-1,2,4-triazole-3-carboxylic acid (CID 134470198) is 1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-oxo-4-propyl-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]-5-oxo-4-propyl-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]-5-oxo-4-propyl-1,2,4-triazole-3-carboxylic acid is CCCn1c(C(=O)O)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O.

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

The InChIKey is JVBRDCRTUMDDCU-JTQLQIEISA-N. The full InChI is InChI=1S/C22H18ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h4-6,8-10H,3,7H2,1-2H3,(H,29,33)(H,34,35)/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]-5-oxo-4-propyl-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]-5-oxo-4-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 548.85 g/mol, XLogP of 4.66, 8 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]-5-oxo-4-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 134470198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).