N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane

C28H32F5N5O4 — CID 144977581

About N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane

N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane (PubChem CID 144977581) has the molecular formula C28H32F5N5O4 and a molecular weight of 597.59 g/mol. Its IUPAC name is N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane.

Molecular Properties

• Compound Name: N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane
• PubChem CID: 144977581
• Molecular Formula: C28H32F5N5O4
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane
• SMILES: CC.CN(/N=N\NC=O)c1c(-c2ccc(OC(F)F)cc2)cc(-c2ccc(OCCCCCC(F)(F)F)cc2)[nH]c1=O
• InChI: InChI=1S/C26H26F5N5O4.C2H6/c1-36(35-34-32-16-37)23-21(17-5-11-20(12-6-17)40-25(27)28)15-22(33-24(23)38)18-7-9-19(10-8-18)39-14-4-2-3-13-26(29,30)31;1-2/h5-12,15-16,25H,2-4,13-14H2,1H3,(H,33,38)(H,32,35,37);1-2H3
• InChIKey: QAACCSVWXMZESZ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane?

The IUPAC name of N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane (CID 144977581) is N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane.

What is the SMILES notation for N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane?

The canonical SMILES for N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane is CC.CN(/N=N\NC=O)c1c(-c2ccc(OC(F)F)cc2)cc(-c2ccc(OCCCCCC(F)(F)F)cc2)[nH]c1=O.

What is the InChIKey of N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane?

The InChIKey is QAACCSVWXMZESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N5O4.C2H6/c1-36(35-34-32-16-37)23-21(17-5-11-20(12-6-17)40-25(27)28)15-22(33-24(23)38)18-7-9-19(10-8-18)39-14-4-2-3-13-26(29,30)31;1-2/h5-12,15-16,25H,2-4,13-14H2,1H3,(H,33,38)(H,32,35,37);1-2H3.

What are the key properties of N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane?

N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane has a molecular weight of 597.59 g/mol, XLogP of 7.30, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane is sourced from PubChem (CID 144977581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).