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

C40H45BF2N6O3 — CID 171057870

IUPACN-[(2,4-difluorophenyl)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)NCc2ccc(F)cc2F)OC1(C)C
InChIInChI=1S/C40H45BF2N6O3/c1-38(2)39(3,4)52-41(51-38)25-15-14-22-35(37-46-47-48-49(37)28-36(50)44-27-29-23-24-33(42)26-34(29)43)45-40(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32/h5-13,16-21,23-24,26,35,45H,14-15,22,25,27-28H2,1-4H3,(H,44,50)
InChIKeyKUXUQMQJSMNAQA-UHFFFAOYSA-N
MW706.65 g/mol
LogP7.15
Rot. Bonds15

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

N-[(2,4-difluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (PubChem CID 171057870) has the molecular formula C40H45BF2N6O3 and a molecular weight of 706.65 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
PubChem CID171057870
Molecular FormulaC40H45BF2N6O3
Molecular Weight706.65 g/mol
Exact Mass706.36
IUPAC NameN-[(2,4-difluorophenyl)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)NCc2ccc(F)cc2F)OC1(C)C
InChIInChI=1S/C40H45BF2N6O3/c1-38(2)39(3,4)52-41(51-38)25-15-14-22-35(37-46-47-48-49(37)28-36(50)44-27-29-23-24-33(42)26-34(29)43)45-40(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32/h5-13,16-21,23-24,26,35,45H,14-15,22,25,27-28H2,1-4H3,(H,44,50)
InChIKeyKUXUQMQJSMNAQA-UHFFFAOYSA-N
XLogP7.15
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.65
LogP ≤ 57.15
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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (CID 171057870) is N-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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)NCc2ccc(F)cc2F)OC1(C)C.
What is the InChIKey of N-[(2,4-difluorophenyl)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 KUXUQMQJSMNAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45BF2N6O3/c1-38(2)39(3,4)52-41(51-38)25-15-14-22-35(37-46-47-48-49(37)28-36(50)44-27-29-23-24-33(42)26-34(29)43)45-40(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32/h5-13,16-21,23-24,26,35,45H,14-15,22,25,27-28H2,1-4H3,(H,44,50).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
N-[(2,4-difluorophenyl)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 706.65 g/mol, XLogP of 7.15, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)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 171057870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).