[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C34H32F3N5O4 — CID 44578766

About [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 44578766) has the molecular formula C34H32F3N5O4 and a molecular weight of 631.65 g/mol. Its IUPAC name is [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 44578766
• Molecular Formula: C34H32F3N5O4
• Molecular Weight: 631.65 g/mol
• Exact Mass: 631.24
• IUPAC Name: [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H31N5O2.C2HF3O2/c1-3-39-28-9-6-8-26(20-28)37-22-30(34-31(37)24-13-11-23(2)12-14-24)32(38)36-17-15-35(16-18-36)27-19-25-7-4-5-10-29(25)33-21-27;3-2(4,5)1(6)7/h4-14,19-22H,3,15-18H2,1-2H3;(H,6,7)
• InChIKey: XLDJSOMVSODMFR-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.65
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 44578766) is [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is XLDJSOMVSODMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2.C2HF3O2/c1-3-39-28-9-6-8-26(20-28)37-22-30(34-31(37)24-13-11-23(2)12-14-24)32(38)36-17-15-35(16-18-36)27-19-25-7-4-5-10-29(25)33-21-27;3-2(4,5)1(6)7/h4-14,19-22H,3,15-18H2,1-2H3;(H,6,7).

What are the key properties of [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 631.65 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44578766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).