N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide

C24H23ClF4N4O3 — CID 58337253

About N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide

N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide (PubChem CID 58337253) has the molecular formula C24H23ClF4N4O3 and a molecular weight of 526.92 g/mol. Its IUPAC name is N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide
• PubChem CID: 58337253
• Molecular Formula: C24H23ClF4N4O3
• Molecular Weight: 526.92 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide
• SMILES: N/C(=N\C(=O)CN1CCC(F)CC1)c1cc(Cl)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O
• InChI: InChI=1S/C24H23ClF4N4O3/c25-19-10-15(22(30)31-20(34)13-32-7-5-17(26)6-8-32)9-16-12-33(23(35)21(16)19)11-14-1-3-18(4-2-14)36-24(27,28)29/h1-4,9-10,17H,5-8,11-13H2,(H2,30,31,34)
• InChIKey: VUOTZSCVNDMNHC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 88.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.92
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide?

The IUPAC name of N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide (CID 58337253) is N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide.

What is the SMILES notation for N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide?

The canonical SMILES for N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide is N/C(=N\C(=O)CN1CCC(F)CC1)c1cc(Cl)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O.

What is the InChIKey of N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide?

The InChIKey is VUOTZSCVNDMNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N4O3/c25-19-10-15(22(30)31-20(34)13-32-7-5-17(26)6-8-32)9-16-12-33(23(35)21(16)19)11-14-1-3-18(4-2-14)36-24(27,28)29/h1-4,9-10,17H,5-8,11-13H2,(H2,30,31,34).

What are the key properties of N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide?

N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide has a molecular weight of 526.92 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide is sourced from PubChem (CID 58337253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).