N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide

C24H30F2N2O2 — CID 25143229

IUPACN'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide
SMILESCCC[C@H](N(NC(=O)c1c(F)cccc1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C24H30F2N2O2/c1-7-9-20(24(4,5)6)28(23(30)17-13-15(2)12-16(3)14-17)27-22(29)21-18(25)10-8-11-19(21)26/h8,10-14,20H,7,9H2,1-6H3,(H,27,29)/t20-/m0/s1
InChIKeyKWPSEIZPXTYILM-FQEVSTJZSA-N
MW416.51 g/mol
LogP5.58
Rot. Bonds5

About N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide

N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide (PubChem CID 25143229) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide
PubChem CID25143229
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide
SMILESCCC[C@H](N(NC(=O)c1c(F)cccc1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C24H30F2N2O2/c1-7-9-20(24(4,5)6)28(23(30)17-13-15(2)12-16(3)14-17)27-22(29)21-18(25)10-8-11-19(21)26/h8,10-14,20H,7,9H2,1-6H3,(H,27,29)/t20-/m0/s1
InChIKeyKWPSEIZPXTYILM-FQEVSTJZSA-N
XLogP5.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide (CID 25143229) is N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide is CCC[C@H](N(NC(=O)c1c(F)cccc1F)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide?
The InChIKey is KWPSEIZPXTYILM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-7-9-20(24(4,5)6)28(23(30)17-13-15(2)12-16(3)14-17)27-22(29)21-18(25)10-8-11-19(21)26/h8,10-14,20H,7,9H2,1-6H3,(H,27,29)/t20-/m0/s1.
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide?
N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide has a molecular weight of 416.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide is sourced from PubChem (CID 25143229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).