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

C21H17Cl2F4N3O2S — CID 167507827

About N-cyclobutyl-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-cyclobutyl-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 167507827) has the molecular formula C21H17Cl2F4N3O2S and a molecular weight of 522.35 g/mol. Its IUPAC name is N-cyclobutyl-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-cyclobutyl-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: 167507827
• Molecular Formula: C21H17Cl2F4N3O2S
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.04
• IUPAC Name: N-cyclobutyl-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: O=C(NC1CCC1)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C21H17Cl2F4N3O2S/c22-13-5-11(6-14(23)18(13)24)20(21(25,26)27)7-17(29-32-20)30-8-10-4-15(33-16(10)9-30)19(31)28-12-2-1-3-12/h4-6,12H,1-3,7-9H2,(H,28,31)
• InChIKey: IWZRDSYGSGJCFL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	5.98
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-cyclobutyl-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-cyclobutyl-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 167507827) is N-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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 O=C(NC1CCC1)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2.

What is the InChIKey of N-cyclobutyl-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 IWZRDSYGSGJCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F4N3O2S/c22-13-5-11(6-14(23)18(13)24)20(21(25,26)27)7-17(29-32-20)30-8-10-4-15(33-16(10)9-30)19(31)28-12-2-1-3-12/h4-6,12H,1-3,7-9H2,(H,28,31).

What are the key properties of N-cyclobutyl-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-cyclobutyl-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 522.35 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-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 167507827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).