N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide

C22H17F7N4O2 — CID 178082572

About N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide

N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide (PubChem CID 178082572) has the molecular formula C22H17F7N4O2 and a molecular weight of 502.39 g/mol. Its IUPAC name is N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide.

Molecular Properties

• Compound Name: N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide
• PubChem CID: 178082572
• Molecular Formula: C22H17F7N4O2
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.12
• IUPAC Name: N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide
• SMILES: NN/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C22H17F7N4O2/c23-15-4-7-17(18(24)9-15)20(34,11-31-12-33-30)21(25,26)19-8-3-14(10-32-19)13-1-5-16(6-2-13)35-22(27,28)29/h1-10,12,34H,11,30H2,(H,31,33)
• InChIKey: AOYSRAPLDGYTMR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 92.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide?

The IUPAC name of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide (CID 178082572) is N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide.

What is the SMILES notation for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide?

The canonical SMILES for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide is NN/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.

What is the InChIKey of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide?

The InChIKey is AOYSRAPLDGYTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7N4O2/c23-15-4-7-17(18(24)9-15)20(34,11-31-12-33-30)21(25,26)19-8-3-14(10-32-19)13-1-5-16(6-2-13)35-22(27,28)29/h1-10,12,34H,11,30H2,(H,31,33).

What are the key properties of N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide?

N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide has a molecular weight of 502.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide is sourced from PubChem (CID 178082572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).