5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C25H26F5N3O3 — CID 170446513

About 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 170446513) has the molecular formula C25H26F5N3O3 and a molecular weight of 511.49 g/mol. Its IUPAC name is 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 170446513
• Molecular Formula: C25H26F5N3O3
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CCCn1cc(C)nc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)NC3=C(C)CCC=C3F)cc2F)c1=O
• InChI: InChI=1S/C25H26F5N3O3/c1-5-9-33-12-14(3)31-22(24(33)35)16-11-20(36-15(4)25(28,29)30)17(10-19(16)27)23(34)32-21-13(2)7-6-8-18(21)26/h8,10-12,15H,5-7,9H2,1-4H3,(H,32,34)/t15-/m0/s1
• InChIKey: CIBFJVOVUZCCDC-HNNXBMFYSA-N
• XLogP: 5.75
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 170446513) is 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCCn1cc(C)nc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)NC3=C(C)CCC=C3F)cc2F)c1=O.

What is the InChIKey of 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is CIBFJVOVUZCCDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F5N3O3/c1-5-9-33-12-14(3)31-22(24(33)35)16-11-20(36-15(4)25(28,29)30)17(10-19(16)27)23(34)32-21-13(2)7-6-8-18(21)26/h8,10-12,15H,5-7,9H2,1-4H3,(H,32,34)/t15-/m0/s1.

What are the key properties of 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 511.49 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-4-(6-methyl-3-oxo-4-propylpyrazin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 170446513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).