N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide

C30H41F2N3O2 — CID 143171447

About N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide

N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide (PubChem CID 143171447) has the molecular formula C30H41F2N3O2 and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide
• PubChem CID: 143171447
• Molecular Formula: C30H41F2N3O2
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.32
• IUPAC Name: N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide
• SMILES: CCON=C1CCC(NCC[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1
• InChI: InChI=1S/C30H41F2N3O2/c1-6-37-35-27-10-13-30(14-11-27,24-9-7-8-23(19-24)29(3,4)5)33-15-12-28(34-21(2)36)18-22-16-25(31)20-26(32)17-22/h7-9,16-17,19-20,28,33H,6,10-15,18H2,1-5H3,(H,34,36)/b35-27-/t28-,30?/m1/s1
• InChIKey: CZHQXIHGKLALCG-JFXOFINOSA-N
• XLogP: 6.15
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide?

The IUPAC name of N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide (CID 143171447) is N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide is CCON=C1CCC(NCC[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1.

What is the InChIKey of N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide?

The InChIKey is CZHQXIHGKLALCG-JFXOFINOSA-N. The full InChI is InChI=1S/C30H41F2N3O2/c1-6-37-35-27-10-13-30(14-11-27,24-9-7-8-23(19-24)29(3,4)5)33-15-12-28(34-21(2)36)18-22-16-25(31)20-26(32)17-22/h7-9,16-17,19-20,28,33H,6,10-15,18H2,1-5H3,(H,34,36)/b35-27-/t28-,30?/m1/s1.

What are the key properties of N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide?

N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide has a molecular weight of 513.67 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide is sourced from PubChem (CID 143171447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).