N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C31H42F2N4O3 — CID 143171385

About N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 143171385) has the molecular formula C31H42F2N4O3 and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 143171385
• Molecular Formula: C31H42F2N4O3
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.32
• IUPAC Name: N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=NN(C)C(C)=O)CC1
• InChI: InChI=1S/C31H42F2N4O3/c1-20(38)35-28(16-22-14-25(32)18-26(33)15-22)29(40)19-34-31(24-9-7-8-23(17-24)30(3,4)5)12-10-27(11-13-31)36-37(6)21(2)39/h7-9,14-15,17-18,28-29,34,40H,10-13,16,19H2,1-6H3,(H,35,38)/b36-27-
• InChIKey: FQENHSKEGIUCKV-RLANJUCJSA-N
• XLogP: 4.56
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 143171385) is N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=NN(C)C(C)=O)CC1.

What is the InChIKey of N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is FQENHSKEGIUCKV-RLANJUCJSA-N. The full InChI is InChI=1S/C31H42F2N4O3/c1-20(38)35-28(16-22-14-25(32)18-26(33)15-22)29(40)19-34-31(24-9-7-8-23(17-24)30(3,4)5)12-10-27(11-13-31)36-37(6)21(2)39/h7-9,14-15,17-18,28-29,34,40H,10-13,16,19H2,1-6H3,(H,35,38)/b36-27-.

What are the key properties of N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 556.70 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 143171385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).