N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide

C31H38FN3O5 — CID 153294802

About N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide

N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide (PubChem CID 153294802) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide.

Molecular Properties

• Compound Name: N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide
• PubChem CID: 153294802
• Molecular Formula: C31H38FN3O5
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide
• SMILES: CC(=O)N(N)C1CCC(Oc2cc(=O)n(C)cc2-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)CC1
• InChI: InChI=1S/C31H38FN3O5/c1-18-13-22(32)14-19(2)30(18)40-27-12-7-21(31(4,5)38)15-25(27)26-17-34(6)29(37)16-28(26)39-24-10-8-23(9-11-24)35(33)20(3)36/h7,12-17,23-24,38H,8-11,33H2,1-6H3
• InChIKey: WDBXJOAHWTYSLU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide?

The IUPAC name of N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide (CID 153294802) is N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide.

What is the SMILES notation for N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide?

The canonical SMILES for N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide is CC(=O)N(N)C1CCC(Oc2cc(=O)n(C)cc2-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)CC1.

What is the InChIKey of N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide?

The InChIKey is WDBXJOAHWTYSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-18-13-22(32)14-19(2)30(18)40-27-12-7-21(31(4,5)38)15-25(27)26-17-34(6)29(37)16-28(26)39-24-10-8-23(9-11-24)35(33)20(3)36/h7,12-17,23-24,38H,8-11,33H2,1-6H3.

What are the key properties of N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide?

N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide has a molecular weight of 551.66 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]acetohydrazide is sourced from PubChem (CID 153294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).