tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

C26H29F4N3O5 — CID 134470316

About tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (PubChem CID 134470316) has the molecular formula C26H29F4N3O5 and a molecular weight of 539.53 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
• PubChem CID: 134470316
• Molecular Formula: C26H29F4N3O5
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.20
• IUPAC Name: tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
• SMILES: C[C@H](OCc1ccccc1)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)OC(C)(C)C)cc2F)c(=O)n1C
• InChI: InChI=1S/C26H29F4N3O5/c1-15(36-14-17-10-8-7-9-11-17)22-31-33(24(35)32(22)6)20-13-21(37-16(2)26(28,29)30)18(12-19(20)27)23(34)38-25(3,4)5/h7-13,15-16H,14H2,1-6H3/t15-,16-/m0/s1
• InChIKey: CTMFLBNPRGGXQH-HOTGVXAUSA-N
• XLogP: 5.27
• TPSA: 84.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?

The IUPAC name of tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (CID 134470316) is tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

What is the SMILES notation for tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?

The canonical SMILES for tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is C[C@H](OCc1ccccc1)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)OC(C)(C)C)cc2F)c(=O)n1C.

What is the InChIKey of tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?

The InChIKey is CTMFLBNPRGGXQH-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H29F4N3O5/c1-15(36-14-17-10-8-7-9-11-17)22-31-33(24(35)32(22)6)20-13-21(37-16(2)26(28,29)30)18(12-19(20)27)23(34)38-25(3,4)5/h7-13,15-16H,14H2,1-6H3/t15-,16-/m0/s1.

What are the key properties of tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?

tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate has a molecular weight of 539.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is sourced from PubChem (CID 134470316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).