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

C21H15Cl2F6N3O2 — CID 162429141

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

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide (PubChem CID 162429141) has the molecular formula C21H15Cl2F6N3O2 and a molecular weight of 526.26 g/mol. Its IUPAC name is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 162429141
• Molecular Formula: C21H15Cl2F6N3O2
• Molecular Weight: 526.26 g/mol
• Exact Mass: 525.04
• IUPAC Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide
• SMILES: O=C(NCC(F)F)c1ccc2c(c1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C21H15Cl2F6N3O2/c22-14-4-13(5-15(23)18(14)26)20(21(27,28)29)6-17(31-34-20)32-8-11-2-1-10(3-12(11)9-32)19(33)30-7-16(24)25/h1-5,16H,6-9H2,(H,30,33)
• InChIKey: ZKQUCQLMCDKKGQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.26
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide (CID 162429141) is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-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]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide is O=C(NCC(F)F)c1ccc2c(c1)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]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide?

The InChIKey is ZKQUCQLMCDKKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F6N3O2/c22-14-4-13(5-15(23)18(14)26)20(21(27,28)29)6-17(31-34-20)32-8-11-2-1-10(3-12(11)9-32)19(33)30-7-16(24)25/h1-5,16H,6-9H2,(H,30,33).

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

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 526.26 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 162429141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).