N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide

C21H19Cl2F4N3O2S — CID 167507692

About N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide

N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 167507692) has the molecular formula C21H19Cl2F4N3O2S and a molecular weight of 524.37 g/mol. Its IUPAC name is N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• PubChem CID: 167507692
• Molecular Formula: C21H19Cl2F4N3O2S
• Molecular Weight: 524.37 g/mol
• Exact Mass: 523.05
• IUPAC Name: N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• SMILES: CC(C)(C)NC(=O)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C21H19Cl2F4N3O2S/c1-19(2,3)28-18(31)14-4-10-8-30(9-15(10)33-14)16-7-20(32-29-16,21(25,26)27)11-5-12(22)17(24)13(23)6-11/h4-6H,7-9H2,1-3H3,(H,28,31)
• InChIKey: OAKHZXMLGOODMP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.37
LogP ≤ 5	6.23
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-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The IUPAC name of N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (CID 167507692) is N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide.

What is the SMILES notation for N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The canonical SMILES for N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is CC(C)(C)NC(=O)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2.

What is the InChIKey of N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The InChIKey is OAKHZXMLGOODMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F4N3O2S/c1-19(2,3)28-18(31)14-4-10-8-30(9-15(10)33-14)16-7-20(32-29-16,21(25,26)27)11-5-12(22)17(24)13(23)6-11/h4-6H,7-9H2,1-3H3,(H,28,31).

What are the key properties of N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 524.37 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 167507692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).