(2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate

C81H96B2F2N12O7 — CID 165098290

IUPAC(2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate
SMILESCC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccccc2F)OC1(C)C.COC(=O)Cn1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.NCc1ccccc1F
InChIInChI=1S/C40H46BFN6O3.C34H42BN5O4.C7H8FN/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;1-32(2)33(3,4)44-35(43-32)24-16-15-23-29(31-37-38-39-40(31)25-30(41)42-5)36-34(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28;8-7-4-2-1-3-6(7)5-9/h5-15,18-25,35,44H,16-17,26-29H2,1-4H3,(H,43,49);6-14,17-22,29,36H,15-16,23-25H2,1-5H3;1-4H,5,9H2
InChIKeyXWTXZSASPLKUPF-UHFFFAOYSA-N
MW1409.36 g/mol
LogP14.03
Rot. Bonds29

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

(2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate (PubChem CID 165098290) has the molecular formula C81H96B2F2N12O7 and a molecular weight of 1409.36 g/mol. Its IUPAC name is (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Name(2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate
PubChem CID165098290
Molecular FormulaC81H96B2F2N12O7
Molecular Weight1409.36 g/mol
Exact Mass1408.77
IUPAC Name(2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate
SMILESCC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccccc2F)OC1(C)C.COC(=O)Cn1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.NCc1ccccc1F
InChIInChI=1S/C40H46BFN6O3.C34H42BN5O4.C7H8FN/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;1-32(2)33(3,4)44-35(43-32)24-16-15-23-29(31-37-38-39-40(31)25-30(41)42-5)36-34(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28;8-7-4-2-1-3-6(7)5-9/h5-15,18-25,35,44H,16-17,26-29H2,1-4H3,(H,43,49);6-14,17-22,29,36H,15-16,23-25H2,1-5H3;1-4H,5,9H2
InChIKeyXWTXZSASPLKUPF-UHFFFAOYSA-N
XLogP14.03
TPSA229.60 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.36
LogP ≤ 514.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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'}

Analyze (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate with MolForge

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Related Compounds

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
N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
CID 171058007
2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
CID 172783315
N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
CID 171058031
1-[1-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine
CID 171058005
1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine
CID 174218306
[5-amino-5-[1-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795414
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 1225415
methyl 2-[5-[(2-aminoethylamino)-(4-phenylphenyl)methyl]tetrazol-1-yl]acetate
CID 23766726
2-[4-(1-aminopropyl)triazol-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 106227941
2-(3-aminopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 55035632
N-[(5-methylpyrazin-2-yl)methyl]-2-[5-[(R)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]acetamide
CID 126448833

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate?
The IUPAC name of (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate (CID 165098290) is (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate.
What is the SMILES notation for (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate?
The canonical SMILES for (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate is CC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccccc2F)OC1(C)C.COC(=O)Cn1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.NCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate?
The InChIKey is XWTXZSASPLKUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46BFN6O3.C34H42BN5O4.C7H8FN/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;1-32(2)33(3,4)44-35(43-32)24-16-15-23-29(31-37-38-39-40(31)25-30(41)42-5)36-34(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28;8-7-4-2-1-3-6(7)5-9/h5-15,18-25,35,44H,16-17,26-29H2,1-4H3,(H,43,49);6-14,17-22,29,36H,15-16,23-25H2,1-5H3;1-4H,5,9H2.
What are the key properties of (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate?
(2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate has a molecular weight of 1409.36 g/mol, XLogP of 14.03, 29 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methanamine;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;methyl 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 165098290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).