4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C36H34F7N5O6 — CID 87586087

About 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87586087) has the molecular formula C36H34F7N5O6 and a molecular weight of 765.68 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87586087
• Molecular Formula: C36H34F7N5O6
• Molecular Weight: 765.68 g/mol
• Exact Mass: 765.24
• IUPAC Name: 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3cccc4ccccc34)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C32H32FN5O2.2C2HF3O2/c1-4-39-24-16-28(31(33)29(17-24)40-20(2)3)38(23-14-12-22(13-15-23)32(34)35)19-30-36-18-27(37-30)26-11-7-9-21-8-5-6-10-25(21)26;2*3-2(4,5)1(6)7/h5-18,20H,4,19H2,1-3H3,(H3,34,35)(H,36,37);2*(H,6,7)
• InChIKey: IKDLUNQOSPIJTF-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 174.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.68
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87586087) is 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3cccc4ccccc34)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.

What is the InChIKey of 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IKDLUNQOSPIJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O2.2C2HF3O2/c1-4-39-24-16-28(31(33)29(17-24)40-20(2)3)38(23-14-12-22(13-15-23)32(34)35)19-30-36-18-27(37-30)26-11-7-9-21-8-5-6-10-25(21)26;2*3-2(4,5)1(6)7/h5-18,20H,4,19H2,1-3H3,(H3,34,35)(H,36,37);2*(H,6,7).

What are the key properties of 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 765.68 g/mol, XLogP of 8.44, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).