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

C26H22Cl2F4N4O2 — CID 172754405

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

N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 172754405) has the molecular formula C26H22Cl2F4N4O2 and a molecular weight of 569.39 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide
• PubChem CID: 172754405
• Molecular Formula: C26H22Cl2F4N4O2
• Molecular Weight: 569.39 g/mol
• Exact Mass: 568.11
• IUPAC Name: N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide
• SMILES: Cc1cc2c(cc1C(=O)NC(C)(C#N)C1CC1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C26H22Cl2F4N4O2/c1-13-5-14-10-36(11-15(14)6-18(13)23(37)34-24(2,12-33)16-3-4-16)21-9-25(38-35-21,26(30,31)32)17-7-19(27)22(29)20(28)8-17/h5-8,16H,3-4,9-11H2,1-2H3,(H,34,37)
• InChIKey: KUXOZVGXROVNTC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 77.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.39
LogP ≤ 5	6.37
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 N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide?

The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide (CID 172754405) is N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide.

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

The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide is Cc1cc2c(cc1C(=O)NC(C)(C#N)C1CC1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2.

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

The InChIKey is KUXOZVGXROVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F4N4O2/c1-13-5-14-10-36(11-15(14)6-18(13)23(37)34-24(2,12-33)16-3-4-16)21-9-25(38-35-21,26(30,31)32)17-7-19(27)22(29)20(28)8-17/h5-8,16H,3-4,9-11H2,1-2H3,(H,34,37).

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

N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 569.39 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 172754405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).