N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane

C24H19F6N5O3 — CID 143422313

About N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane

N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane (PubChem CID 143422313) has the molecular formula C24H19F6N5O3 and a molecular weight of 539.44 g/mol. Its IUPAC name is N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane
• PubChem CID: 143422313
• Molecular Formula: C24H19F6N5O3
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.14
• IUPAC Name: N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.CNc1ccc(Oc2ccnc(-c3nc(-c4ccccc4)c(C(F)(F)F)[nH]3)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H16F3N5O3.C2H3F3/c1-26-16-8-7-14(12-18(16)30(31)32)33-15-9-10-27-17(11-15)21-28-19(13-5-3-2-4-6-13)20(29-21)22(23,24)25;1-2(3,4)5/h2-12,26H,1H3,(H,28,29);1H3
• InChIKey: PQHAPVAYWUYDNM-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 105.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane?

The IUPAC name of N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane (CID 143422313) is N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane.

What is the SMILES notation for N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane?

The canonical SMILES for N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane is CC(F)(F)F.CNc1ccc(Oc2ccnc(-c3nc(-c4ccccc4)c(C(F)(F)F)[nH]3)c2)cc1[N+](=O)[O-].

What is the InChIKey of N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane?

The InChIKey is PQHAPVAYWUYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3.C2H3F3/c1-26-16-8-7-14(12-18(16)30(31)32)33-15-9-10-27-17(11-15)21-28-19(13-5-3-2-4-6-13)20(29-21)22(23,24)25;1-2(3,4)5/h2-12,26H,1H3,(H,28,29);1H3.

What are the key properties of N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane?

N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane has a molecular weight of 539.44 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1,1,1-trifluoroethane is sourced from PubChem (CID 143422313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).