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

C23H19Cl2F4N3O2 — CID 172766631

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

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide (PubChem CID 172766631) has the molecular formula C23H19Cl2F4N3O2 and a molecular weight of 516.32 g/mol. Its IUPAC name is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 172766631
• Molecular Formula: C23H19Cl2F4N3O2
• Molecular Weight: 516.32 g/mol
• Exact Mass: 515.08
• IUPAC Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide
• SMILES: CC1(NC(=O)c2ccc3c(c2)CN(C2=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C2)C3)CC1
• InChI: InChI=1S/C23H19Cl2F4N3O2/c1-21(4-5-21)30-20(33)12-2-3-13-10-32(11-14(13)6-12)18-9-22(34-31-18,23(27,28)29)15-7-16(24)19(26)17(25)8-15/h2-3,6-8H,4-5,9-11H2,1H3,(H,30,33)
• InChIKey: MKAJBPLLZSYHTN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.32
LogP ≤ 5	5.92
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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide (CID 172766631) is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)CN(C2=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C2)C3)CC1.

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

The InChIKey is MKAJBPLLZSYHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F4N3O2/c1-21(4-5-21)30-20(33)12-2-3-13-10-32(11-14(13)6-12)18-9-22(34-31-18,23(27,28)29)15-7-16(24)19(26)17(25)8-15/h2-3,6-8H,4-5,9-11H2,1H3,(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-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide?

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 516.32 g/mol, XLogP of 5.92, 3 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-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 172766631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).