methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate

C37H31F2N3O3 — CID 174152863

About methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate

methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate (PubChem CID 174152863) has the molecular formula C37H31F2N3O3 and a molecular weight of 603.67 g/mol. Its IUPAC name is methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate
• PubChem CID: 174152863
• Molecular Formula: C37H31F2N3O3
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.23
• IUPAC Name: methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate
• SMILES: COC(=O)C(Cc1ccc(-n2c(=O)n(C)c3cc(F)cc(F)c32)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H31F2N3O3/c1-41-33-24-29(38)23-31(39)34(33)42(36(41)44)30-20-18-25(19-21-30)22-32(35(43)45-2)40-37(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,23-24,32,40H,22H2,1-2H3
• InChIKey: SKLYBDUKAFZDTF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate?

The IUPAC name of methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate (CID 174152863) is methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate.

What is the SMILES notation for methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate?

The canonical SMILES for methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate is COC(=O)C(Cc1ccc(-n2c(=O)n(C)c3cc(F)cc(F)c32)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate?

The InChIKey is SKLYBDUKAFZDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F2N3O3/c1-41-33-24-29(38)23-31(39)34(33)42(36(41)44)30-20-18-25(19-21-30)22-32(35(43)45-2)40-37(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,23-24,32,40H,22H2,1-2H3.

What are the key properties of methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate?

methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate has a molecular weight of 603.67 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate is sourced from PubChem (CID 174152863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).