(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

C32H26F4N4O2 — CID 74015853

About (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (PubChem CID 74015853) has the molecular formula C32H26F4N4O2 and a molecular weight of 574.58 g/mol. Its IUPAC name is (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

Molecular Properties

• Compound Name: (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
• PubChem CID: 74015853
• Molecular Formula: C32H26F4N4O2
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.20
• IUPAC Name: (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
• SMILES: O=C(Nc1ccccc1-c1ccncc1)N1C/C=C\[C@H](c2ccccc2C(F)(F)F)N(Cc2ccc(F)cc2)C(=O)C1
• InChI: InChI=1S/C32H26F4N4O2/c33-24-13-11-22(12-14-24)20-40-29(26-7-1-3-8-27(26)32(34,35)36)10-5-19-39(21-30(40)41)31(42)38-28-9-4-2-6-25(28)23-15-17-37-18-16-23/h1-18,29H,19-21H2,(H,38,42)/b10-5-/t29-/m1/s1
• InChIKey: AAUOXPLZQMMYKY-DUIIJCBCSA-N
• XLogP: 7.08
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?

The IUPAC name of (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (CID 74015853) is (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

What is the SMILES notation for (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?

The canonical SMILES for (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is O=C(Nc1ccccc1-c1ccncc1)N1C/C=C\[C@H](c2ccccc2C(F)(F)F)N(Cc2ccc(F)cc2)C(=O)C1.

What is the InChIKey of (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?

The InChIKey is AAUOXPLZQMMYKY-DUIIJCBCSA-N. The full InChI is InChI=1S/C32H26F4N4O2/c33-24-13-11-22(12-14-24)20-40-29(26-7-1-3-8-27(26)32(34,35)36)10-5-19-39(21-30(40)41)31(42)38-28-9-4-2-6-25(28)23-15-17-37-18-16-23/h1-18,29H,19-21H2,(H,38,42)/b10-5-/t29-/m1/s1.

What are the key properties of (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?

(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is sourced from PubChem (CID 74015853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).