2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone

C32H40F6N4O3 — CID 87066489

About 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 87066489) has the molecular formula C32H40F6N4O3 and a molecular weight of 642.69 g/mol. Its IUPAC name is 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 87066489
• Molecular Formula: C32H40F6N4O3
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.30
• IUPAC Name: 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CC(C)N(C(=O)CN2CN[C@](C)(c3ccc4c(c3)CCO4)C2)CC1C
• InChI: InChI=1S/C32H40F6N4O3/c1-5-6-22-13-25(30(44,31(33,34)35)32(36,37)38)7-9-26(22)41-15-21(3)42(16-20(41)2)28(43)17-40-18-29(4,39-19-40)24-8-10-27-23(14-24)11-12-45-27/h7-10,13-14,20-21,39,44H,5-6,11-12,15-19H2,1-4H3/t20?,21?,29-/m0/s1
• InChIKey: AXQJDUCWPIVVNH-KRGKPIPQSA-N
• XLogP: 5.09
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 87066489) is 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CC(C)N(C(=O)CN2CN[C@](C)(c3ccc4c(c3)CCO4)C2)CC1C.

What is the InChIKey of 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is AXQJDUCWPIVVNH-KRGKPIPQSA-N. The full InChI is InChI=1S/C32H40F6N4O3/c1-5-6-22-13-25(30(44,31(33,34)35)32(36,37)38)7-9-26(22)41-15-21(3)42(16-20(41)2)28(43)17-40-18-29(4,39-19-40)24-8-10-27-23(14-24)11-12-45-27/h7-10,13-14,20-21,39,44H,5-6,11-12,15-19H2,1-4H3/t20?,21?,29-/m0/s1.

What are the key properties of 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone?

2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 642.69 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(2,3-dihydro-1-benzofuran-5-yl)-4-methylimidazolidin-1-yl]-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 87066489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).