N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C22H18ClF5N4O4 — CID 134470281

About N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134470281) has the molecular formula C22H18ClF5N4O4 and a molecular weight of 532.85 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 134470281
• Molecular Formula: C22H18ClF5N4O4
• Molecular Weight: 532.85 g/mol
• Exact Mass: 532.09
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C=CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
• InChI: InChI=1S/C22H18ClF5N4O4/c1-3-7-31-18(10-33)30-32(21(31)35)16-9-17(36-11(2)22(26,27)28)12(8-15(16)25)20(34)29-19-13(23)5-4-6-14(19)24/h3-6,8-9,11,33H,1,7,10H2,2H3,(H,29,34)/t11-/m0/s1
• InChIKey: LYVOCRDICZFKNN-NSHDSACASA-N
• XLogP: 4.23
• TPSA: 98.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.85
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134470281) is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C=CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is LYVOCRDICZFKNN-NSHDSACASA-N. The full InChI is InChI=1S/C22H18ClF5N4O4/c1-3-7-31-18(10-33)30-32(21(31)35)16-9-17(36-11(2)22(26,27)28)12(8-15(16)25)20(34)29-19-13(23)5-4-6-14(19)24/h3-6,8-9,11,33H,1,7,10H2,2H3,(H,29,34)/t11-/m0/s1.

What are the key properties of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 532.85 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134470281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).