[1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate

C22H16Cl2F7N3O4S — CID 118035753

About [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate

[1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate (PubChem CID 118035753) has the molecular formula C22H16Cl2F7N3O4S and a molecular weight of 622.35 g/mol. Its IUPAC name is [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate
• PubChem CID: 118035753
• Molecular Formula: C22H16Cl2F7N3O4S
• Molecular Weight: 622.35 g/mol
• Exact Mass: 621.01
• IUPAC Name: [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate
• SMILES: O=C(CNC(=O)Oc1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2)NCC(F)(F)F
• InChI: InChI=1S/C22H16Cl2F7N3O4S/c23-12-4-9(5-13(24)16(12)25)20(22(29,30)31)6-14(34-38-20)17-10-2-1-3-11(10)18(39-17)37-19(36)32-7-15(35)33-8-21(26,27)28/h4-5H,1-3,6-8H2,(H,32,36)(H,33,35)
• InChIKey: IRNSDTFNVGPBGG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.35
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate?

The IUPAC name of [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate (CID 118035753) is [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate.

What is the SMILES notation for [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate?

The canonical SMILES for [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate is O=C(CNC(=O)Oc1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2)NCC(F)(F)F.

What is the InChIKey of [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate?

The InChIKey is IRNSDTFNVGPBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F7N3O4S/c23-12-4-9(5-13(24)16(12)25)20(22(29,30)31)6-14(34-38-20)17-10-2-1-3-11(10)18(39-17)37-19(36)32-7-15(35)33-8-21(26,27)28/h4-5H,1-3,6-8H2,(H,32,36)(H,33,35).

What are the key properties of [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate?

[1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate has a molecular weight of 622.35 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate is sourced from PubChem (CID 118035753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).