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

C40H46BFN6O3 — CID 163282368

IUPACN-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
SMILESCC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccccc2F)OC1(C)C
InChIInChI=1S/C40H46BFN6O3/c1-38(2)39(3,4)51-41(50-38)27-17-16-26-35(37-45-46-47-48(37)29-36(49)43-28-30-18-14-15-25-34(30)42)44-40(31-19-8-5-9-20-31,32-21-10-6-11-22-32)33-23-12-7-13-24-33/h5-15,18-25,35,44H,16-17,26-29H2,1-4H3,(H,43,49)
InChIKeyYGNVUXPNODSSTO-UHFFFAOYSA-N
MW688.66 g/mol
LogP7.01
Rot. Bonds15

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

N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (PubChem CID 163282368) has the molecular formula C40H46BFN6O3 and a molecular weight of 688.66 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
PubChem CID163282368
Molecular FormulaC40H46BFN6O3
Molecular Weight688.66 g/mol
Exact Mass688.37
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
SMILESCC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccccc2F)OC1(C)C
InChIInChI=1S/C40H46BFN6O3/c1-38(2)39(3,4)51-41(50-38)27-17-16-26-35(37-45-46-47-48(37)29-36(49)43-28-30-18-14-15-25-34(30)42)44-40(31-19-8-5-9-20-31,32-21-10-6-11-22-32)33-23-12-7-13-24-33/h5-15,18-25,35,44H,16-17,26-29H2,1-4H3,(H,43,49)
InChIKeyYGNVUXPNODSSTO-UHFFFAOYSA-N
XLogP7.01
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.66
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (CID 163282368) is N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is CC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccccc2F)OC1(C)C.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The InChIKey is YGNVUXPNODSSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46BFN6O3/c1-38(2)39(3,4)51-41(50-38)27-17-16-26-35(37-45-46-47-48(37)29-36(49)43-28-30-18-14-15-25-34(30)42)44-40(31-19-8-5-9-20-31,32-21-10-6-11-22-32)33-23-12-7-13-24-33/h5-15,18-25,35,44H,16-17,26-29H2,1-4H3,(H,43,49).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide has a molecular weight of 688.66 g/mol, XLogP of 7.01, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is sourced from PubChem (CID 163282368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).