[(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate

C29H25F4N3O6 — CID 166943632

About [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate

[(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 166943632) has the molecular formula C29H25F4N3O6 and a molecular weight of 587.53 g/mol. Its IUPAC name is [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate
• PubChem CID: 166943632
• Molecular Formula: C29H25F4N3O6
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.17
• IUPAC Name: [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate
• SMILES: CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@@]2(CF)OC(=O)c2ccc(C(F)(F)F)cc2)CC(c2nccc3ccccc23)=NO1
• InChI: InChI=1S/C29H25F4N3O6/c1-16(2)27(14-21(36-42-27)24-20-6-4-3-5-17(20)11-12-34-24)26(39)35-22-13-23(37)40-28(22,15-30)41-25(38)18-7-9-19(10-8-18)29(31,32)33/h3-12,16,22H,13-15H2,1-2H3,(H,35,39)/t22-,27+,28-/m0/s1
• InChIKey: HGAJQBVGVOOWMU-ZGOJTZKKSA-N
• XLogP: 4.73
• TPSA: 116.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate?

The IUPAC name of [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate (CID 166943632) is [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate.

What is the SMILES notation for [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate?

The canonical SMILES for [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate is CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@@]2(CF)OC(=O)c2ccc(C(F)(F)F)cc2)CC(c2nccc3ccccc23)=NO1.

What is the InChIKey of [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate?

The InChIKey is HGAJQBVGVOOWMU-ZGOJTZKKSA-N. The full InChI is InChI=1S/C29H25F4N3O6/c1-16(2)27(14-21(36-42-27)24-20-6-4-3-5-17(20)11-12-34-24)26(39)35-22-13-23(37)40-28(22,15-30)41-25(38)18-7-9-19(10-8-18)29(31,32)33/h3-12,16,22H,13-15H2,1-2H3,(H,35,39)/t22-,27+,28-/m0/s1.

What are the key properties of [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate?

[(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 587.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 166943632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).