4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide

C24H23F5N4O3 — CID 175381435

About 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide

4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide (PubChem CID 175381435) has the molecular formula C24H23F5N4O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 175381435
• Molecular Formula: C24H23F5N4O3
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
• SMILES: CCc1nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(C)cccc3F)cc2F)c(=O)n1C1CC1
• InChI: InChI=1S/C24H23F5N4O3/c1-3-20-31-33(24(35)32(20)13-7-8-13)17-10-18(36-19(11-25)22(28)29)14(9-16(17)27)23(34)30-21-12(2)5-4-6-15(21)26/h4-6,9-10,13,19,22H,3,7-8,11H2,1-2H3,(H,30,34)/t19-/m0/s1
• InChIKey: VAIMLQQYAOWEKZ-IBGZPJMESA-N
• XLogP: 4.75
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide (CID 175381435) is 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide is CCc1nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(C)cccc3F)cc2F)c(=O)n1C1CC1.

What is the InChIKey of 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is VAIMLQQYAOWEKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23F5N4O3/c1-3-20-31-33(24(35)32(20)13-7-8-13)17-10-18(36-19(11-25)22(28)29)14(9-16(17)27)23(34)30-21-12(2)5-4-6-15(21)26/h4-6,9-10,13,19,22H,3,7-8,11H2,1-2H3,(H,30,34)/t19-/m0/s1.

What are the key properties of 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?

4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 510.46 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 175381435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).