6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one

C25H18F8N4O3 — CID 138625965

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one (PubChem CID 138625965) has the molecular formula C25H18F8N4O3 and a molecular weight of 574.43 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 138625965
• Molecular Formula: C25H18F8N4O3
• Molecular Weight: 574.43 g/mol
• Exact Mass: 574.13
• IUPAC Name: 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one
• SMILES: O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CN(C(=O)C(F)(F)C(F)(F)F)CC[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C25H18F8N4O3/c26-15-5-3-12(4-6-15)16-7-8-36(23(39)24(29,30)25(31,32)33)11-18(16)37-10-14-2-1-13(9-17(14)22(37)38)20-34-35-21(40-20)19(27)28/h1-6,9,16,18-19H,7-8,10-11H2/t16-,18+/m0/s1
• InChIKey: VKLKNXFBTXELGL-FUHWJXTLSA-N
• XLogP: 5.35
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.43
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one?

The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one (CID 138625965) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CN(C(=O)C(F)(F)C(F)(F)F)CC[C@H]1c1ccc(F)cc1.

What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one?

The InChIKey is VKLKNXFBTXELGL-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H18F8N4O3/c26-15-5-3-12(4-6-15)16-7-8-36(23(39)24(29,30)25(31,32)33)11-18(16)37-10-14-2-1-13(9-17(14)22(37)38)20-34-35-21(40-20)19(27)28/h1-6,9,16,18-19H,7-8,10-11H2/t16-,18+/m0/s1.

What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one?

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 574.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 138625965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).