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

C23H26F2N4O4 — CID 138598020

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

N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3-ethyloxetane-3-carboxamide (PubChem CID 138598020) 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]-3-ethyloxetane-3-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]-3-ethyloxetane-3-carboxamide
• PubChem CID: 138598020
• 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]-3-ethyloxetane-3-carboxamide
• SMILES: CCC1(C(=O)N[C@@H]2CCCC[C@H]2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)COC1
• InChI: InChI=1S/C23H26F2N4O4/c1-2-23(11-32-12-23)22(31)26-16-5-3-4-6-17(16)29-10-14-8-7-13(9-15(14)21(29)30)19-27-28-20(33-19)18(24)25/h7-9,16-18H,2-6,10-12H2,1H3,(H,26,31)/t16-,17-/m1/s1
• InChIKey: HIVSQSHRHRXOSR-IAGOWNOFSA-N
• XLogP: 3.48
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• 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]-3-ethyloxetane-3-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]-3-ethyloxetane-3-carboxamide (CID 138598020) is N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3-ethyloxetane-3-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]-3-ethyloxetane-3-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]-3-ethyloxetane-3-carboxamide is CCC1(C(=O)N[C@@H]2CCCC[C@H]2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)COC1.

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]-3-ethyloxetane-3-carboxamide?

The InChIKey is HIVSQSHRHRXOSR-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c1-2-23(11-32-12-23)22(31)26-16-5-3-4-6-17(16)29-10-14-8-7-13(9-15(14)21(29)30)19-27-28-20(33-19)18(24)25/h7-9,16-18H,2-6,10-12H2,1H3,(H,26,31)/t16-,17-/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]-3-ethyloxetane-3-carboxamide?

N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3-ethyloxetane-3-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 3.48, 6 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]-3-ethyloxetane-3-carboxamide is sourced from PubChem (CID 138598020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).