[(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid

C20H19F6N2O5P — CID 10191287

About [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid

[(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid (PubChem CID 10191287) has the molecular formula C20H19F6N2O5P and a molecular weight of 512.34 g/mol. Its IUPAC name is [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
• PubChem CID: 10191287
• Molecular Formula: C20H19F6N2O5P
• Molecular Weight: 512.34 g/mol
• Exact Mass: 512.09
• IUPAC Name: [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
• SMILES: C[C@H](OC[C@@]1(c2ccccc2)CN(P(=O)(O)O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H19F6N2O5P/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)33-11-18(14-5-3-2-4-6-14)10-28(17(29)27-18)34(30,31)32/h2-9,12H,10-11H2,1H3,(H,27,29)(H2,30,31,32)/t12-,18+/m0/s1
• InChIKey: VTYRBYWTXHMIED-KPZWWZAWSA-N
• XLogP: 4.82
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.34
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid?

The IUPAC name of [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid (CID 10191287) is [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid.

What is the SMILES notation for [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid?

The canonical SMILES for [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid is C[C@H](OC[C@@]1(c2ccccc2)CN(P(=O)(O)O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid?

The InChIKey is VTYRBYWTXHMIED-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H19F6N2O5P/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)33-11-18(14-5-3-2-4-6-14)10-28(17(29)27-18)34(30,31)32/h2-9,12H,10-11H2,1H3,(H,27,29)(H2,30,31,32)/t12-,18+/m0/s1.

What are the key properties of [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid?

[(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid has a molecular weight of 512.34 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid is sourced from PubChem (CID 10191287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).