N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide

C23H26F2N4O4 — CID 138597976

About N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide

N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide (PubChem CID 138597976) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide
• PubChem CID: 138597976
• Molecular Formula: C23H26F2N4O4
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.19
• IUPAC Name: N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide
• SMILES: O=C(N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O)C1CCOCC1
• InChI: InChI=1S/C23H26F2N4O4/c24-19(25)22-28-27-21(33-22)14-5-6-15-12-29(23(31)16(15)11-14)18-4-2-1-3-17(18)26-20(30)13-7-9-32-10-8-13/h5-6,11,13,17-19H,1-4,7-10,12H2,(H,26,30)/t17-,18-/m1/s1
• InChIKey: UVYMOEMFTVDBRL-QZTJIDSGSA-N
• XLogP: 3.48
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide?

The IUPAC name of N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide (CID 138597976) is N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide.

What is the SMILES notation for N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide?

The canonical SMILES for N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide is O=C(N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O)C1CCOCC1.

What is the InChIKey of N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide?

The InChIKey is UVYMOEMFTVDBRL-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c24-19(25)22-28-27-21(33-22)14-5-6-15-12-29(23(31)16(15)11-14)18-4-2-1-3-17(18)26-20(30)13-7-9-32-10-8-13/h5-6,11,13,17-19H,1-4,7-10,12H2,(H,26,30)/t17-,18-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide?

N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide is sourced from PubChem (CID 138597976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).