3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid

C33H32F5N3O5 — CID 10394432

About 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid

3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 10394432) has the molecular formula C33H32F5N3O5 and a molecular weight of 645.63 g/mol. Its IUPAC name is 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 10394432
• Molecular Formula: C33H32F5N3O5
• Molecular Weight: 645.63 g/mol
• Exact Mass: 645.23
• IUPAC Name: 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid
• SMILES: CC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(c2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H31F2N3O3.C2HF3O2/c1-21-34-31(24-7-9-26(32)10-8-24,25-4-2-5-27(33)19-25)30(37)36(21)15-3-14-35-16-12-22(13-17-35)23-6-11-28-29(18-23)39-20-38-28;3-2(4,5)1(6)7/h2,4-11,18-19,22H,3,12-17,20H2,1H3;(H,6,7)
• InChIKey: GYFJNVWCBXUECP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 91.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 10394432) is 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid is CC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(c2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is GYFJNVWCBXUECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O3.C2HF3O2/c1-21-34-31(24-7-9-26(32)10-8-24,25-4-2-5-27(33)19-25)30(37)36(21)15-3-14-35-16-12-22(13-17-35)23-6-11-28-29(18-23)39-20-38-28;3-2(4,5)1(6)7/h2,4-11,18-19,22H,3,12-17,20H2,1H3;(H,6,7).

What are the key properties of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid?

3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 645.63 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10394432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).