N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C30H22ClF3N2O2 — CID 139944370

About N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139944370) has the molecular formula C30H22ClF3N2O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 139944370
• Molecular Formula: C30H22ClF3N2O2
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.13
• IUPAC Name: N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(Nc1ccc2c(c1)CN(C(=O)C(Cl)c1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H22ClF3N2O2/c31-27(20-6-2-1-3-7-20)29(38)36-17-21-12-15-24(16-22(21)18-36)35-28(37)26-9-5-4-8-25(26)19-10-13-23(14-11-19)30(32,33)34/h1-16,27H,17-18H2,(H,35,37)
• InChIKey: FOAVZEZWFLGPSD-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139944370) is N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc2c(c1)CN(C(=O)C(Cl)c1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is FOAVZEZWFLGPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N2O2/c31-27(20-6-2-1-3-7-20)29(38)36-17-21-12-15-24(16-22(21)18-36)35-28(37)26-9-5-4-8-25(26)19-10-13-23(14-11-19)30(32,33)34/h1-16,27H,17-18H2,(H,35,37).

What are the key properties of N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 534.97 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139944370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).