N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride

C78H105B3ClF3N6O15 — CID 161230403

IUPACN-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride
SMILESCOCc1ccc(C(=O)Cl)c(F)c1B1OC(C)(C)C(C)(C)O1.COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B(O)O.COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B1OC(C)(C)C(C)(C)O1.Cc1cc(C)cc(C(=O)N(N)C(C)(C)C)c1
InChIInChI=1S/C28H38BFN2O5.C22H28BFN2O5.C15H19BClFO4.C13H20N2O/c1-17-13-18(2)15-20(14-17)25(34)32(26(3,4)5)31-24(33)21-12-11-19(16-35-10)22(23(21)30)29-36-27(6,7)28(8,9)37-29;1-13-9-14(2)11-16(10-13)21(28)26(22(3,4)5)25-20(27)17-8-7-15(12-31-6)18(19(17)24)23(29)30;1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)18)13(17)19;1-9-6-10(2)8-11(7-9)12(16)15(14)13(3,4)5/h11-15H,16H2,1-10H3,(H,31,33);7-11,29-30H,12H2,1-6H3,(H,25,27);6-7H,8H2,1-5H3;6-8H,14H2,1-5H3
InChIKeyUYRGHRSZTFWRIU-UHFFFAOYSA-N
MW1491.61 g/mol
LogP11.40
Rot. Bonds15

About N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride

N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride (PubChem CID 161230403) has the molecular formula C78H105B3ClF3N6O15 and a molecular weight of 1491.61 g/mol. Its IUPAC name is N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride.

Molecular Properties

Compound NameN-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride
PubChem CID161230403
Molecular FormulaC78H105B3ClF3N6O15
Molecular Weight1491.61 g/mol
Exact Mass1490.76
IUPAC NameN-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride
SMILESCOCc1ccc(C(=O)Cl)c(F)c1B1OC(C)(C)C(C)(C)O1.COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B(O)O.COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B1OC(C)(C)C(C)(C)O1.Cc1cc(C)cc(C(=O)N(N)C(C)(C)C)c1
InChIInChI=1S/C28H38BFN2O5.C22H28BFN2O5.C15H19BClFO4.C13H20N2O/c1-17-13-18(2)15-20(14-17)25(34)32(26(3,4)5)31-24(33)21-12-11-19(16-35-10)22(23(21)30)29-36-27(6,7)28(8,9)37-29;1-13-9-14(2)11-16(10-13)21(28)26(22(3,4)5)25-20(27)17-8-7-15(12-31-6)18(19(17)24)23(29)30;1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)18)13(17)19;1-9-6-10(2)8-11(7-9)12(16)15(14)13(3,4)5/h11-15H,16H2,1-10H3,(H,31,33);7-11,29-30H,12H2,1-6H3,(H,25,27);6-7H,8H2,1-5H3;6-8H,14H2,1-5H3
InChIKeyUYRGHRSZTFWRIU-UHFFFAOYSA-N
XLogP11.40
TPSA267.29 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.61
LogP ≤ 511.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride with MolForge

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Related Compounds

2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 140653672
2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 90408802
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90442205
N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90408042
CID 157182949
CID 157182949
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
CID 69298480
N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide
CID 90442157
N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride
CID 161199328
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-5-chloro-N'-(3,5-dimethylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide
CID 69294857
N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 141498218
[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl] acetate
CID 19367923

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride?
The IUPAC name of N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride (CID 161230403) is N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride.
What is the SMILES notation for N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride?
The canonical SMILES for N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride is COCc1ccc(C(=O)Cl)c(F)c1B1OC(C)(C)C(C)(C)O1.COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B(O)O.COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B1OC(C)(C)C(C)(C)O1.Cc1cc(C)cc(C(=O)N(N)C(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride?
The InChIKey is UYRGHRSZTFWRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BFN2O5.C22H28BFN2O5.C15H19BClFO4.C13H20N2O/c1-17-13-18(2)15-20(14-17)25(34)32(26(3,4)5)31-24(33)21-12-11-19(16-35-10)22(23(21)30)29-36-27(6,7)28(8,9)37-29;1-13-9-14(2)11-16(10-13)21(28)26(22(3,4)5)25-20(27)17-8-7-15(12-31-6)18(19(17)24)23(29)30;1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)18)13(17)19;1-9-6-10(2)8-11(7-9)12(16)15(14)13(3,4)5/h11-15H,16H2,1-10H3,(H,31,33);7-11,29-30H,12H2,1-6H3,(H,25,27);6-7H,8H2,1-5H3;6-8H,14H2,1-5H3.
What are the key properties of N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride?
N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride has a molecular weight of 1491.61 g/mol, XLogP of 11.40, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride is sourced from PubChem (CID 161230403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).