[1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate

C28H31F2N8O5+ — CID 15486088

About [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate

[1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate (PubChem CID 15486088) has the molecular formula C28H31F2N8O5+ and a molecular weight of 597.60 g/mol. Its IUPAC name is [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate
• PubChem CID: 15486088
• Molecular Formula: C28H31F2N8O5+
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.24
• IUPAC Name: [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4ccnn4)cc3)C2=O)c1
• InChI: InChI=1S/C28H31F2N8O5/c1-19(2)43-27(40)42-18-34-16-32-35(17-34)15-28(41,24-9-4-21(29)14-25(24)30)20(3)36-12-13-37(26(36)39)22-5-7-23(8-6-22)38-11-10-31-33-38/h4-11,14,16-17,19-20,41H,12-13,15,18H2,1-3H3/q+1/t20-,28-/m1/s1
• InChIKey: WMONYDZRICBCQC-PIIWDFAUSA-N
• XLogP: 2.77
• TPSA: 131.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate?

The IUPAC name of [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate (CID 15486088) is [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate.

What is the SMILES notation for [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate?

The canonical SMILES for [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate is CC(C)OC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4ccnn4)cc3)C2=O)c1.

What is the InChIKey of [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate?

The InChIKey is WMONYDZRICBCQC-PIIWDFAUSA-N. The full InChI is InChI=1S/C28H31F2N8O5/c1-19(2)43-27(40)42-18-34-16-32-35(17-34)15-28(41,24-9-4-21(29)14-25(24)30)20(3)36-12-13-37(26(36)39)22-5-7-23(8-6-22)38-11-10-31-33-38/h4-11,14,16-17,19-20,41H,12-13,15,18H2,1-3H3/q+1/t20-,28-/m1/s1.

What are the key properties of [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate?

[1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate has a molecular weight of 597.60 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(triazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 15486088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).