4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile

C29H26ClF3N4O2 — CID 90795045

About 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 90795045) has the molecular formula C29H26ClF3N4O2 and a molecular weight of 555.00 g/mol. Its IUPAC name is 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
• PubChem CID: 90795045
• Molecular Formula: C29H26ClF3N4O2
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.17
• IUPAC Name: 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCN(Cc3cc(Cl)c4c(O)n(Cc5ccc(OC(F)(F)F)cc5)cc4c3)CC2)cc1
• InChI: InChI=1S/C29H26ClF3N4O2/c30-26-14-23(17-36-11-9-35(10-12-36)16-21-3-1-20(15-34)2-4-21)13-24-19-37(28(38)27(24)26)18-22-5-7-25(8-6-22)39-29(31,32)33/h1-8,13-14,19,38H,9-12,16-18H2
• InChIKey: JHDFRKLUDNPHAA-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 64.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile (CID 90795045) is 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(Cc3cc(Cl)c4c(O)n(Cc5ccc(OC(F)(F)F)cc5)cc4c3)CC2)cc1.

What is the InChIKey of 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The InChIKey is JHDFRKLUDNPHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2/c30-26-14-23(17-36-11-9-35(10-12-36)16-21-3-1-20(15-34)2-4-21)13-24-19-37(28(38)27(24)26)18-22-5-7-25(8-6-22)39-29(31,32)33/h1-8,13-14,19,38H,9-12,16-18H2.

What are the key properties of 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 555.00 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 90795045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).