2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide

C25H19Cl2F4N3O2S — CID 162429174

About 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide (PubChem CID 162429174) has the molecular formula C25H19Cl2F4N3O2S and a molecular weight of 572.41 g/mol. Its IUPAC name is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 162429174
• Molecular Formula: C25H19Cl2F4N3O2S
• Molecular Weight: 572.41 g/mol
• Exact Mass: 571.05
• IUPAC Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide
• SMILES: Cc1cc2c(cc1C(=O)NCc1cccs1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C25H19Cl2F4N3O2S/c1-13-5-14-11-34(12-15(14)6-18(13)23(35)32-10-17-3-2-4-37-17)21-9-24(36-33-21,25(29,30)31)16-7-19(26)22(28)20(27)8-16/h2-8H,9-12H2,1H3,(H,32,35)
• InChIKey: IUCCXGPFDFWZLI-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.41
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide (CID 162429174) is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide.

What is the SMILES notation for 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide is Cc1cc2c(cc1C(=O)NCc1cccs1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2.

What is the InChIKey of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide?

The InChIKey is IUCCXGPFDFWZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F4N3O2S/c1-13-5-14-11-34(12-15(14)6-18(13)23(35)32-10-17-3-2-4-37-17)21-9-24(36-33-21,25(29,30)31)16-7-19(26)22(28)20(27)8-16/h2-8H,9-12H2,1H3,(H,32,35).

What are the key properties of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide?

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 572.41 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-N-(thiophen-2-ylmethyl)-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 162429174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).