2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide

C40H44BF3N6O3 — CID 171058063

About 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide

2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide (PubChem CID 171058063) has the molecular formula C40H44BF3N6O3 and a molecular weight of 724.64 g/mol. Its IUPAC name is 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide
• PubChem CID: 171058063
• Molecular Formula: C40H44BF3N6O3
• Molecular Weight: 724.64 g/mol
• Exact Mass: 724.35
• IUPAC Name: 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide
• SMILES: CC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2cc(F)c(F)c(F)c2)OC1(C)C
• InChI: InChI=1S/C40H44BF3N6O3/c1-38(2)39(3,4)53-41(52-38)23-15-14-22-34(37-47-48-49-50(37)27-35(51)45-26-28-24-32(42)36(44)33(43)25-28)46-40(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,24-25,34,46H,14-15,22-23,26-27H2,1-4H3,(H,45,51)
• InChIKey: HFMOOXSIHPVMRH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.64
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide?

The IUPAC name of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide (CID 171058063) is 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide is CC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2cc(F)c(F)c(F)c2)OC1(C)C.

What is the InChIKey of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide?

The InChIKey is HFMOOXSIHPVMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44BF3N6O3/c1-38(2)39(3,4)53-41(52-38)23-15-14-22-34(37-47-48-49-50(37)27-35(51)45-26-28-24-32(42)36(44)33(43)25-28)46-40(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,24-25,34,46H,14-15,22-23,26-27H2,1-4H3,(H,45,51).

What are the key properties of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide?

2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide has a molecular weight of 724.64 g/mol, XLogP of 7.29, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]acetamide is sourced from PubChem (CID 171058063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).