2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene

C37H36F7N4O5P — CID 143940736

About 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene

2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene (PubChem CID 143940736) has the molecular formula C37H36F7N4O5P and a molecular weight of 780.68 g/mol. Its IUPAC name is 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene.

Molecular Properties

• Compound Name: 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene
• PubChem CID: 143940736
• Molecular Formula: C37H36F7N4O5P
• Molecular Weight: 780.68 g/mol
• Exact Mass: 780.23
• IUPAC Name: 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene
• SMILES: C[C@@H](O[C@@H]1CN(Cc2nn(P(OCc3ccccc3)OCc3ccccc3)c(=O)[nH]2)CCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1ccccc1
• InChI: InChI=1S/C31H31F6N4O5P.C6H5F/c1-21(24-14-25(30(32,33)34)16-26(15-24)31(35,36)37)46-28-18-40(12-13-43-28)17-27-38-29(42)41(39-27)47(44-19-22-8-4-2-5-9-22)45-20-23-10-6-3-7-11-23;7-6-4-2-1-3-5-6/h2-11,14-16,21,28H,12-13,17-20H2,1H3,(H,38,39,42);1-5H/t21-,28-;/m1./s1
• InChIKey: UHRDSENNKPRSRV-GXQPTDPLSA-N
• XLogP: 8.88
• TPSA: 90.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.68
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene?

The IUPAC name of 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene (CID 143940736) is 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene.

What is the SMILES notation for 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene?

The canonical SMILES for 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene is C[C@@H](O[C@@H]1CN(Cc2nn(P(OCc3ccccc3)OCc3ccccc3)c(=O)[nH]2)CCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1ccccc1.

What is the InChIKey of 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene?

The InChIKey is UHRDSENNKPRSRV-GXQPTDPLSA-N. The full InChI is InChI=1S/C31H31F6N4O5P.C6H5F/c1-21(24-14-25(30(32,33)34)16-26(15-24)31(35,36)37)46-28-18-40(12-13-43-28)17-27-38-29(42)41(39-27)47(44-19-22-8-4-2-5-9-22)45-20-23-10-6-3-7-11-23;7-6-4-2-1-3-5-6/h2-11,14-16,21,28H,12-13,17-20H2,1H3,(H,38,39,42);1-5H/t21-,28-;/m1./s1.

What are the key properties of 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene?

2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene has a molecular weight of 780.68 g/mol, XLogP of 8.88, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene is sourced from PubChem (CID 143940736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).