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

C22H18F7N5O — CID 144927630

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

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide (PubChem CID 144927630) has the molecular formula C22H18F7N5O and a molecular weight of 501.41 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide
• PubChem CID: 144927630
• Molecular Formula: C22H18F7N5O
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.14
• IUPAC Name: N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide
• SMILES: N/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C22H18F7N5O/c23-15-4-7-17(19(24)9-15)18(11-34(31)12-33-30)21(25,26)20-8-3-14(10-32-20)13-1-5-16(6-2-13)35-22(27,28)29/h1-10,12,18H,11,30-31H2/b33-12-
• InChIKey: RJBCTPXMPHEUQG-OHSLDDHESA-N
• XLogP: 4.88
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
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,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide?

The IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide (CID 144927630) is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide.

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

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

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

The InChIKey is RJBCTPXMPHEUQG-OHSLDDHESA-N. The full InChI is InChI=1S/C22H18F7N5O/c23-15-4-7-17(19(24)9-15)18(11-34(31)12-33-30)21(25,26)20-8-3-14(10-32-20)13-1-5-16(6-2-13)35-22(27,28)29/h1-10,12,18H,11,30-31H2/b33-12-.

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

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide has a molecular weight of 501.41 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]methanimidamide is sourced from PubChem (CID 144927630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).