4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione

C48H38F12N8O9 — CID 169428358

About 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione

4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione (PubChem CID 169428358) has the molecular formula C48H38F12N8O9 and a molecular weight of 1098.85 g/mol. Its IUPAC name is 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione.

Molecular Properties

• Compound Name: 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione
• PubChem CID: 169428358
• Molecular Formula: C48H38F12N8O9
• Molecular Weight: 1098.85 g/mol
• Exact Mass: 1098.26
• IUPAC Name: 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione
• SMILES: CC(F)(F)F.CC(F)(F)F.CNc1ccc(Oc2ccnc(-c3nc(-c4ccccc4)c(C(F)(F)F)[nH]3)c2)cc1[N+](=O)[O-].CNc1ccc(Oc2ccnc(C=O)c2)cc1[N+](=O)[O-].O=C(C(=O)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C22H16F3N5O3.C13H11N3O4.C9H5F3O2.2C2H3F3/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;1-14-12-3-2-10(7-13(12)16(18)19)20-11-4-5-15-9(6-11)8-17;10-9(11,12)8(14)7(13)6-4-2-1-3-5-6;2*1-2(3,4)5/h2-12,26H,1H3,(H,28,29);2-8,14H,1H3;1-5H;2*1H3
• InChIKey: PDCYOFDQLPTRDW-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 234.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.85
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione?

The IUPAC name of 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione (CID 169428358) is 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione.

What is the SMILES notation for 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione?

The canonical SMILES for 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione is CC(F)(F)F.CC(F)(F)F.CNc1ccc(Oc2ccnc(-c3nc(-c4ccccc4)c(C(F)(F)F)[nH]3)c2)cc1[N+](=O)[O-].CNc1ccc(Oc2ccnc(C=O)c2)cc1[N+](=O)[O-].O=C(C(=O)C(F)(F)F)c1ccccc1.

What is the InChIKey of 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione?

The InChIKey is PDCYOFDQLPTRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3.C13H11N3O4.C9H5F3O2.2C2H3F3/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;1-14-12-3-2-10(7-13(12)16(18)19)20-11-4-5-15-9(6-11)8-17;10-9(11,12)8(14)7(13)6-4-2-1-3-5-6;2*1-2(3,4)5/h2-12,26H,1H3,(H,28,29);2-8,14H,1H3;1-5H;2*1H3.

What are the key properties of 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione?

4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione has a molecular weight of 1098.85 g/mol, XLogP of 13.67, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione is sourced from PubChem (CID 169428358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).