4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C29H28F10N4O6 — CID 87585817

About 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585817) has the molecular formula C29H28F10N4O6 and a molecular weight of 718.54 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585817
• Molecular Formula: C29H28F10N4O6
• Molecular Weight: 718.54 g/mol
• Exact Mass: 718.18
• IUPAC Name: 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]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(Cc2cccc(C(F)(F)F)n2)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C25H26F4N4O2.2C2HF3O2/c1-4-34-19-12-20(23(26)21(13-19)35-15(2)3)33(18-10-8-16(9-11-18)24(30)31)14-17-6-5-7-22(32-17)25(27,28)29;2*3-2(4,5)1(6)7/h5-13,15H,4,14H2,1-3H3,(H3,30,31);2*(H,6,7)
• InChIKey: YQZXUQHUCFANJB-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 159.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.54
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
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-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87585817) is 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]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(Cc2cccc(C(F)(F)F)n2)c2cc(OCC)cc(OC(C)C)c2F)cc1.

What is the InChIKey of 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YQZXUQHUCFANJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O2.2C2HF3O2/c1-4-34-19-12-20(23(26)21(13-19)35-15(2)3)33(18-10-8-16(9-11-18)24(30)31)14-17-6-5-7-22(32-17)25(27,28)29;2*3-2(4,5)1(6)7/h5-13,15H,4,14H2,1-3H3,(H3,30,31);2*(H,6,7).

What are the key properties of 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 718.54 g/mol, XLogP of 7.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).