5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C26H27F2N3O3 — CID 138704985

About 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 138704985) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

• Compound Name: 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
• PubChem CID: 138704985
• Molecular Formula: C26H27F2N3O3
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.20
• IUPAC Name: 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
• SMILES: CCCN1C(=O)CC2Cc3c(-c4noc(-c5ccc(OC(C)C)c(C(F)F)c5)n4)cccc3C21
• InChI: InChI=1S/C26H27F2N3O3/c1-4-10-31-22(32)13-16-12-19-17(23(16)31)6-5-7-18(19)25-29-26(34-30-25)15-8-9-21(33-14(2)3)20(11-15)24(27)28/h5-9,11,14,16,23-24H,4,10,12-13H2,1-3H3
• InChIKey: JJKUTVMPRCHDQR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?

The IUPAC name of 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 138704985) is 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

What is the SMILES notation for 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?

The canonical SMILES for 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is CCCN1C(=O)CC2Cc3c(-c4noc(-c5ccc(OC(C)C)c(C(F)F)c5)n4)cccc3C21.

What is the InChIKey of 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?

The InChIKey is JJKUTVMPRCHDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-4-10-31-22(32)13-16-12-19-17(23(16)31)6-5-7-18(19)25-29-26(34-30-25)15-8-9-21(33-14(2)3)20(11-15)24(27)28/h5-9,11,14,16,23-24H,4,10,12-13H2,1-3H3.

What are the key properties of 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?

5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 467.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 138704985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).