7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C24H26ClF3N2O2 — CID 174539886

About 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539886) has the molecular formula C24H26ClF3N2O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

• Compound Name: 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
• PubChem CID: 174539886
• Molecular Formula: C24H26ClF3N2O2
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.16
• IUPAC Name: 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
• SMILES: CN1CCC(Cc2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3C=O)CC1
• InChI: InChI=1S/C24H26ClF3N2O2/c1-29-8-6-16(7-9-29)10-18-11-19-14-30(22(15-31)23(19)21(25)12-18)13-17-2-4-20(5-3-17)32-24(26,27)28/h2-5,11-12,15-16,22H,6-10,13-14H2,1H3
• InChIKey: RYPFUFXKRYTYTH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The IUPAC name of 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174539886) is 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

What is the SMILES notation for 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The canonical SMILES for 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is CN1CCC(Cc2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3C=O)CC1.

What is the InChIKey of 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The InChIKey is RYPFUFXKRYTYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O2/c1-29-8-6-16(7-9-29)10-18-11-19-14-30(22(15-31)23(19)21(25)12-18)13-17-2-4-20(5-3-17)32-24(26,27)28/h2-5,11-12,15-16,22H,6-10,13-14H2,1H3.

What are the key properties of 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 466.93 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).