3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide

C35H51BF2N2O5 — CID 86281134

IUPAC3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide
SMILESCCC[C@@H](N(NC(=O)c1ccc(CCCB2OC(C)(C)C(C)(C)O2)c(OC(F)F)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C35H51BF2N2O5/c1-12-14-28(33(5,6)7)40(31(42)26-20-22(2)19-23(3)21-26)39-30(41)27-17-16-25(29(24(27)4)43-32(37)38)15-13-18-36-44-34(8,9)35(10,11)45-36/h16-17,19-21,28,32H,12-15,18H2,1-11H3,(H,39,41)/t28-/m1/s1
InChIKeyGCUQFTCAAIVGTC-MUUNZHRXSA-N
MW628.61 g/mol
LogP8.24
Rot. Bonds11

About 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide

3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide (PubChem CID 86281134) has the molecular formula C35H51BF2N2O5 and a molecular weight of 628.61 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide
PubChem CID86281134
Molecular FormulaC35H51BF2N2O5
Molecular Weight628.61 g/mol
Exact Mass628.39
IUPAC Name3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide
SMILESCCC[C@@H](N(NC(=O)c1ccc(CCCB2OC(C)(C)C(C)(C)O2)c(OC(F)F)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C35H51BF2N2O5/c1-12-14-28(33(5,6)7)40(31(42)26-20-22(2)19-23(3)21-26)39-30(41)27-17-16-25(29(24(27)4)43-32(37)38)15-13-18-36-44-34(8,9)35(10,11)45-36/h16-17,19-21,28,32H,12-15,18H2,1-11H3,(H,39,41)/t28-/m1/s1
InChIKeyGCUQFTCAAIVGTC-MUUNZHRXSA-N
XLogP8.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide?
The IUPAC name of 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide (CID 86281134) is 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide.
What is the SMILES notation for 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide?
The canonical SMILES for 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide is CCC[C@@H](N(NC(=O)c1ccc(CCCB2OC(C)(C)C(C)(C)O2)c(OC(F)F)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide?
The InChIKey is GCUQFTCAAIVGTC-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H51BF2N2O5/c1-12-14-28(33(5,6)7)40(31(42)26-20-22(2)19-23(3)21-26)39-30(41)27-17-16-25(29(24(27)4)43-32(37)38)15-13-18-36-44-34(8,9)35(10,11)45-36/h16-17,19-21,28,32H,12-15,18H2,1-11H3,(H,39,41)/t28-/m1/s1.
What are the key properties of 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide?
3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide has a molecular weight of 628.61 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide is sourced from PubChem (CID 86281134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).