1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine

C23H17F6N7O2 — CID 143424828

About 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine

1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine (PubChem CID 143424828) has the molecular formula C23H17F6N7O2 and a molecular weight of 537.42 g/mol. Its IUPAC name is 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine
• PubChem CID: 143424828
• Molecular Formula: C23H17F6N7O2
• Molecular Weight: 537.42 g/mol
• Exact Mass: 537.13
• IUPAC Name: 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine
• SMILES: Nc1cc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)ccc1NCNc1ccc(C(F)(F)F)cc1N=O
• InChI: InChI=1S/C23H17F6N7O2/c24-22(25,26)12-1-3-17(18(7-12)36-37)34-11-33-16-4-2-13(8-15(16)30)38-14-5-6-31-19(9-14)21-32-10-20(35-21)23(27,28)29/h1-10,33-34H,11,30H2,(H,32,35)
• InChIKey: IZYODHQCWXTXOI-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 130.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine?

The IUPAC name of 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine (CID 143424828) is 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine.

What is the SMILES notation for 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine?

The canonical SMILES for 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine is Nc1cc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)ccc1NCNc1ccc(C(F)(F)F)cc1N=O.

What is the InChIKey of 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine?

The InChIKey is IZYODHQCWXTXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N7O2/c24-22(25,26)12-1-3-17(18(7-12)36-37)34-11-33-16-4-2-13(8-15(16)30)38-14-5-6-31-19(9-14)21-32-10-20(35-21)23(27,28)29/h1-10,33-34H,11,30H2,(H,32,35).

What are the key properties of 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine?

1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine has a molecular weight of 537.42 g/mol, XLogP of 6.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[[2-nitroso-4-(trifluoromethyl)anilino]methyl]-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzene-1,2-diamine is sourced from PubChem (CID 143424828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).