4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol

C36H39F3N6O3 — CID 90687341

About 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol

4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol (PubChem CID 90687341) has the molecular formula C36H39F3N6O3 and a molecular weight of 660.74 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol.

Molecular Properties

• Compound Name: 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol
• PubChem CID: 90687341
• Molecular Formula: C36H39F3N6O3
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.30
• IUPAC Name: 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol
• SMILES: COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)n2cc3c(N4CCN(Cc5ccccc5)CC4)cccc3c2O)cc1OC
• InChI: InChI=1S/C36H39F3N6O3/c1-47-31-14-13-26(22-32(31)48-2)29(12-7-16-40-35-41-17-15-33(42-35)36(37,38)39)45-24-28-27(34(45)46)10-6-11-30(28)44-20-18-43(19-21-44)23-25-8-4-3-5-9-25/h3-6,8-11,13-15,17,22,24,29,46H,7,12,16,18-21,23H2,1-2H3,(H,40,41,42)/t29-/m1/s1
• InChIKey: HCBVXHUVAGAIQQ-GDLZYMKVSA-N
• XLogP: 6.98
• TPSA: 87.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol?

The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol (CID 90687341) is 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol.

What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol?

The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol is COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)n2cc3c(N4CCN(Cc5ccccc5)CC4)cccc3c2O)cc1OC.

What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol?

The InChIKey is HCBVXHUVAGAIQQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H39F3N6O3/c1-47-31-14-13-26(22-32(31)48-2)29(12-7-16-40-35-41-17-15-33(42-35)36(37,38)39)45-24-28-27(34(45)46)10-6-11-30(28)44-20-18-43(19-21-44)23-25-8-4-3-5-9-25/h3-6,8-11,13-15,17,22,24,29,46H,7,12,16,18-21,23H2,1-2H3,(H,40,41,42)/t29-/m1/s1.

What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol?

4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol has a molecular weight of 660.74 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol is sourced from PubChem (CID 90687341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).