2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

C17H15F4N3O2 — CID 138626005

About 2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (PubChem CID 138626005) has the molecular formula C17H15F4N3O2 and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
• PubChem CID: 138626005
• Molecular Formula: C17H15F4N3O2
• Molecular Weight: 369.32 g/mol
• Exact Mass: 369.11
• IUPAC Name: 2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
• SMILES: O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC(F)(F)C1
• InChI: InChI=1S/C17H15F4N3O2/c18-13(19)15-23-22-14(26-15)9-3-4-10-8-24(16(25)12(10)6-9)11-2-1-5-17(20,21)7-11/h3-4,6,11,13H,1-2,5,7-8H2/t11-/m1/s1
• InChIKey: MUUIFWGKNMUZSA-LLVKDONJSA-N
• XLogP: 4.21
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.32
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (CID 138626005) is 2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.

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

The canonical SMILES for 2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC(F)(F)C1.

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

The InChIKey is MUUIFWGKNMUZSA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15F4N3O2/c18-13(19)15-23-22-14(26-15)9-3-4-10-8-24(16(25)12(10)6-9)11-2-1-5-17(20,21)7-11/h3-4,6,11,13H,1-2,5,7-8H2/t11-/m1/s1.

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

2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one has a molecular weight of 369.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 138626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).