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

C24H23F5N4O3 — CID 134469778

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

4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469778) has the molecular formula C24H23F5N4O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is 4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 134469778
• Molecular Formula: C24H23F5N4O3
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CCn1c(C2CC2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cccc3F)cc2F)c1=O
• InChI: InChI=1S/C24H23F5N4O3/c1-4-32-21(14-8-9-14)31-33(23(32)35)18-11-19(36-13(3)24(27,28)29)15(10-17(18)26)22(34)30-20-12(2)6-5-7-16(20)25/h5-7,10-11,13-14H,4,8-9H2,1-3H3,(H,30,34)/t13-/m0/s1
• InChIKey: HRRMBXUXYIGYSV-ZDUSSCGKSA-N
• XLogP: 5.10
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469778) is 4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

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

The canonical SMILES for 4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1c(C2CC2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cccc3F)cc2F)c1=O.

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

The InChIKey is HRRMBXUXYIGYSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23F5N4O3/c1-4-32-21(14-8-9-14)31-33(23(32)35)18-11-19(36-13(3)24(27,28)29)15(10-17(18)26)22(34)30-20-12(2)6-5-7-16(20)25/h5-7,10-11,13-14H,4,8-9H2,1-3H3,(H,30,34)/t13-/m0/s1.

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

4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 510.46 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyclopropyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).