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

C25H33FN2O3 — CID 148764581

IUPACN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc(COC)cc1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C25H33FN2O3/c1-8-22(25(4,5)6)28(24(30)19-12-16(2)11-17(3)13-19)27-23(29)20-10-9-18(15-31-7)14-21(20)26/h9-14,22H,8,15H2,1-7H3,(H,27,29)/t22-/m1/s1
InChIKeyOHFFZHYEKYKVNJ-JOCHJYFZSA-N
MW428.55 g/mol
LogP5.20
Rot. Bonds6

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

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide (PubChem CID 148764581) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide
PubChem CID148764581
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc(COC)cc1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C25H33FN2O3/c1-8-22(25(4,5)6)28(24(30)19-12-16(2)11-17(3)13-19)27-23(29)20-10-9-18(15-31-7)14-21(20)26/h9-14,22H,8,15H2,1-7H3,(H,27,29)/t22-/m1/s1
InChIKeyOHFFZHYEKYKVNJ-JOCHJYFZSA-N
XLogP5.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide (CID 148764581) is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide is CC[C@@H](N(NC(=O)c1ccc(COC)cc1F)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)benzohydrazide?
The InChIKey is OHFFZHYEKYKVNJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-8-22(25(4,5)6)28(24(30)19-12-16(2)11-17(3)13-19)27-23(29)20-10-9-18(15-31-7)14-21(20)26/h9-14,22H,8,15H2,1-7H3,(H,27,29)/t22-/m1/s1.
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide?
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-2-fluoro-4-(methoxymethyl)benzohydrazide has a molecular weight of 428.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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)benzohydrazide is sourced from PubChem (CID 148764581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).