[benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate

C37H30F7N4O8P — CID 135871216

About [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate

[benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate (PubChem CID 135871216) has the molecular formula C37H30F7N4O8P and a molecular weight of 822.63 g/mol. Its IUPAC name is [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate.

Molecular Properties

• Compound Name: [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate
• PubChem CID: 135871216
• Molecular Formula: C37H30F7N4O8P
• Molecular Weight: 822.63 g/mol
• Exact Mass: 822.17
• IUPAC Name: [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate
• SMILES: C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(OC(=O)c3ccccc3)OC(=O)c3ccccc3)c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C37H30F7N4O8P/c1-22(26-18-27(36(39,40)41)20-28(19-26)37(42,43)44)54-34-31(23-12-14-29(38)15-13-23)47(16-17-53-34)21-30-45-35(51)48(46-30)57(52,55-32(49)24-8-4-2-5-9-24)56-33(50)25-10-6-3-7-11-25/h2-15,18-20,22,31,34H,16-17,21H2,1H3,(H,45,46,51)/t22-,31?,34-/m1/s1
• InChIKey: LYYOOUSGGGSGAI-SENRDTCXSA-N
• XLogP: 8.10
• TPSA: 142.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.63
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate?

The IUPAC name of [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate (CID 135871216) is [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate.

What is the SMILES notation for [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate?

The canonical SMILES for [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate is C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(OC(=O)c3ccccc3)OC(=O)c3ccccc3)c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate?

The InChIKey is LYYOOUSGGGSGAI-SENRDTCXSA-N. The full InChI is InChI=1S/C37H30F7N4O8P/c1-22(26-18-27(36(39,40)41)20-28(19-26)37(42,43)44)54-34-31(23-12-14-29(38)15-13-23)47(16-17-53-34)21-30-45-35(51)48(46-30)57(52,55-32(49)24-8-4-2-5-9-24)56-33(50)25-10-6-3-7-11-25/h2-15,18-20,22,31,34H,16-17,21H2,1H3,(H,45,46,51)/t22-,31?,34-/m1/s1.

What are the key properties of [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate?

[benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate has a molecular weight of 822.63 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [benzoyloxy-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphoryl] benzoate is sourced from PubChem (CID 135871216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).