N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

C31H44BFN2O5 — CID 86282476

IUPACN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc(COC)c(B2OC(C)(C)C(C)(C)O2)c1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C31H44BFN2O5/c1-12-24(29(4,5)6)35(28(37)22-16-19(2)15-20(3)17-22)34-27(36)23-14-13-21(18-38-11)25(26(23)33)32-39-30(7,8)31(9,10)40-32/h13-17,24H,12,18H2,1-11H3,(H,34,36)/t24-/m1/s1
InChIKeyXHZJSCMYPKUFJD-XMMPIXPASA-N
MW554.51 g/mol
LogP5.50
Rot. Bonds7

About N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (PubChem CID 86282476) has the molecular formula C31H44BFN2O5 and a molecular weight of 554.51 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
PubChem CID86282476
Molecular FormulaC31H44BFN2O5
Molecular Weight554.51 g/mol
Exact Mass554.33
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc(COC)c(B2OC(C)(C)C(C)(C)O2)c1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C31H44BFN2O5/c1-12-24(29(4,5)6)35(28(37)22-16-19(2)15-20(3)17-22)34-27(36)23-14-13-21(18-38-11)25(26(23)33)32-39-30(7,8)31(9,10)40-32/h13-17,24H,12,18H2,1-11H3,(H,34,36)/t24-/m1/s1
InChIKeyXHZJSCMYPKUFJD-XMMPIXPASA-N
XLogP5.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 55.50
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 N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide with MolForge

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Related Compounds

CID 78425845
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CID 86281134
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CID 86281797
CID 86281798
CID 86281798
CID 86281799
CID 86281799
CID 86281800
CID 86281800
CID 86282350
CID 86282350
CID 86282477
CID 86282477
CID 86282478
CID 86282478
CID 86282479
CID 86282479
CID 86282615
CID 86282615
CID 90408165
CID 90408165

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (CID 86282476) is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is CC[C@@H](N(NC(=O)c1ccc(COC)c(B2OC(C)(C)C(C)(C)O2)c1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The InChIKey is XHZJSCMYPKUFJD-XMMPIXPASA-N. The full InChI is InChI=1S/C31H44BFN2O5/c1-12-24(29(4,5)6)35(28(37)22-16-19(2)15-20(3)17-22)34-27(36)23-14-13-21(18-38-11)25(26(23)33)32-39-30(7,8)31(9,10)40-32/h13-17,24H,12,18H2,1-11H3,(H,34,36)/t24-/m1/s1.
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide has a molecular weight of 554.51 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is sourced from PubChem (CID 86282476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).