[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C28H24F6N2O7 — CID 121463920

About [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121463920) has the molecular formula C28H24F6N2O7 and a molecular weight of 614.50 g/mol. Its IUPAC name is [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121463920
• Molecular Formula: C28H24F6N2O7
• Molecular Weight: 614.50 g/mol
• Exact Mass: 614.15
• IUPAC Name: [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)c1OCOC(C)=O
• InChI: InChI=1S/C28H24F6N2O7/c1-12(36-27(38)25-26(42-11-41-14(3)37)21(40-4)5-6-35-25)28(39)43-13(2)22(15-7-17(29)23(33)18(30)8-15)16-9-19(31)24(34)20(32)10-16/h5-10,12-13,22H,11H2,1-4H3,(H,36,38)/t12-,13-/m0/s1
• InChIKey: HYLUWYJQKBXQMK-STQMWFEESA-N
• XLogP: 4.71
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.50
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121463920) is [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)c1OCOC(C)=O.

What is the InChIKey of [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is HYLUWYJQKBXQMK-STQMWFEESA-N. The full InChI is InChI=1S/C28H24F6N2O7/c1-12(36-27(38)25-26(42-11-41-14(3)37)21(40-4)5-6-35-25)28(39)43-13(2)22(15-7-17(29)23(33)18(30)8-15)16-9-19(31)24(34)20(32)10-16/h5-10,12-13,22H,11H2,1-4H3,(H,36,38)/t12-,13-/m0/s1.

What are the key properties of [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 614.50 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121463920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).