[(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate

C25H24F3N5O8 — CID 89388126

About [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 89388126) has the molecular formula C25H24F3N5O8 and a molecular weight of 579.49 g/mol. Its IUPAC name is [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 89388126
• Molecular Formula: C25H24F3N5O8
• Molecular Weight: 579.49 g/mol
• Exact Mass: 579.16
• IUPAC Name: [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
• SMILES: Cc1nc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)cc(C2=NO[C@H]([C@H]3CO[C@H](COC(=O)C(F)(F)F)CO3)C2)n1
• InChI: InChI=1S/C25H24F3N5O8/c1-12-30-15(5-18(31-12)23(35)29-7-13-2-3-19-17(4-13)32-22(34)11-39-19)16-6-20(41-33-16)21-10-37-14(8-38-21)9-40-24(36)25(26,27)28/h2-5,14,20-21H,6-11H2,1H3,(H,29,35)(H,32,34)/t14-,20-,21+/m0/s1
• InChIKey: WGOVMZAASNMXDO-SZFUDVHCSA-N
• XLogP: 1.43
• TPSA: 159.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.49
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 89388126) is [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate is Cc1nc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)cc(C2=NO[C@H]([C@H]3CO[C@H](COC(=O)C(F)(F)F)CO3)C2)n1.

What is the InChIKey of [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate?

The InChIKey is WGOVMZAASNMXDO-SZFUDVHCSA-N. The full InChI is InChI=1S/C25H24F3N5O8/c1-12-30-15(5-18(31-12)23(35)29-7-13-2-3-19-17(4-13)32-22(34)11-39-19)16-6-20(41-33-16)21-10-37-14(8-38-21)9-40-24(36)25(26,27)28/h2-5,14,20-21H,6-11H2,1H3,(H,29,35)(H,32,34)/t14-,20-,21+/m0/s1.

What are the key properties of [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate?

[(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 579.49 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 89388126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).