[4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate

C34H38F2N10O4 — CID 139825846

About [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate

[4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate (PubChem CID 139825846) has the molecular formula C34H38F2N10O4 and a molecular weight of 688.74 g/mol. Its IUPAC name is [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
• PubChem CID: 139825846
• Molecular Formula: C34H38F2N10O4
• Molecular Weight: 688.74 g/mol
• Exact Mass: 688.30
• IUPAC Name: [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
• SMILES: CNCC(=O)Oc1c(C)cc(CN2C=NN(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)N3CCN(c4ccc(-n5cnnn5)cc4)C3=O)C2)cc1C
• InChI: InChI=1S/C34H38F2N10O4/c1-22-13-25(14-23(2)32(22)50-31(47)16-37-4)17-42-20-39-43(21-42)18-34(49,29-10-5-26(35)15-30(29)36)24(3)44-11-12-45(33(44)48)27-6-8-28(9-7-27)46-19-38-40-41-46/h5-10,13-15,19-20,24,37,49H,11-12,16-18,21H2,1-4H3/t24-,34-/m1/s1
• InChIKey: USZLFCMADJYIEU-PBUKZNKTSA-N
• XLogP: 2.92
• TPSA: 144.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?

The IUPAC name of [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate (CID 139825846) is [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate.

What is the SMILES notation for [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?

The canonical SMILES for [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate is CNCC(=O)Oc1c(C)cc(CN2C=NN(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)N3CCN(c4ccc(-n5cnnn5)cc4)C3=O)C2)cc1C.

What is the InChIKey of [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?

The InChIKey is USZLFCMADJYIEU-PBUKZNKTSA-N. The full InChI is InChI=1S/C34H38F2N10O4/c1-22-13-25(14-23(2)32(22)50-31(47)16-37-4)17-42-20-39-43(21-42)18-34(49,29-10-5-26(35)15-30(29)36)24(3)44-11-12-45(33(44)48)27-6-8-28(9-7-27)46-19-38-40-41-46/h5-10,13-15,19-20,24,37,49H,11-12,16-18,21H2,1-4H3/t24-,34-/m1/s1.

What are the key properties of [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate?

[4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate has a molecular weight of 688.74 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate is sourced from PubChem (CID 139825846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).