acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one

C27H31F2N3O3 — CID 142940169

About acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one

acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one (PubChem CID 142940169) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one.

Molecular Properties

• Compound Name: acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one
• PubChem CID: 142940169
• Molecular Formula: C27H31F2N3O3
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.23
• IUPAC Name: acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one
• SMILES: C#C.CC(NC(=O)Cc1cc(F)cc(F)c1)C(N)=O.CN1C(=O)CCC/C=C\[C@H]1c1ccccc1
• InChI: InChI=1S/C14H17NO.C11H12F2N2O2.C2H2/c1-15-13(12-8-4-2-5-9-12)10-6-3-7-11-14(15)16;1-6(11(14)17)15-10(16)4-7-2-8(12)5-9(13)3-7;1-2/h2,4-6,8-10,13H,3,7,11H2,1H3;2-3,5-6H,4H2,1H3,(H2,14,17)(H,15,16);1-2H/b10-6-;;/t13-;;/m0../s1
• InChIKey: UXNAOVQMLDZQRF-UNSSWHSPSA-N
• XLogP: 3.67
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one?

The IUPAC name of acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one (CID 142940169) is acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one.

What is the SMILES notation for acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one?

The canonical SMILES for acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one is C#C.CC(NC(=O)Cc1cc(F)cc(F)c1)C(N)=O.CN1C(=O)CCC/C=C\[C@H]1c1ccccc1.

What is the InChIKey of acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one?

The InChIKey is UXNAOVQMLDZQRF-UNSSWHSPSA-N. The full InChI is InChI=1S/C14H17NO.C11H12F2N2O2.C2H2/c1-15-13(12-8-4-2-5-9-12)10-6-3-7-11-14(15)16;1-6(11(14)17)15-10(16)4-7-2-8(12)5-9(13)3-7;1-2/h2,4-6,8-10,13H,3,7,11H2,1H3;2-3,5-6H,4H2,1H3,(H2,14,17)(H,15,16);1-2H/b10-6-;;/t13-;;/m0../s1.

What are the key properties of acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one?

acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one has a molecular weight of 483.56 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide;(2S,3Z)-1-methyl-2-phenyl-2,5,6,7-tetrahydroazocin-8-one is sourced from PubChem (CID 142940169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).