bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)

C58H55F11N10O8 — CID 172873262

About bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)

bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) (PubChem CID 172873262) has the molecular formula C58H55F11N10O8 and a molecular weight of 1229.12 g/mol. Its IUPAC name is bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 172873262
• Molecular Formula: C58H55F11N10O8
• Molecular Weight: 1229.12 g/mol
• Exact Mass: 1228.40
• IUPAC Name: bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.Cc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C26H26FN5O.3C2HF3O2/c2*1-17-3-4-18(2)23(15-17)33-26-29-14-11-22(31-26)25-24(19-5-7-20(27)8-6-19)30-16-32(25)21-9-12-28-13-10-21;3*3-2(4,5)1(6)7/h2*3-8,11,14-16,21,28H,9-10,12-13H2,1-2H3;3*(H,6,7)
• InChIKey: LWDYSQXNBWFAIV-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 241.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.12
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) (CID 172873262) is bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) is Cc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.Cc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)?

The InChIKey is LWDYSQXNBWFAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26FN5O.3C2HF3O2/c2*1-17-3-4-18(2)23(15-17)33-26-29-14-11-22(31-26)25-24(19-5-7-20(27)8-6-19)30-16-32(25)21-9-12-28-13-10-21;3*3-2(4,5)1(6)7/h2*3-8,11,14-16,21,28H,9-10,12-13H2,1-2H3;3*(H,6,7).

What are the key properties of bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)?

bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1229.12 g/mol, XLogP of 12.86, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172873262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).