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

C22H26F2N4O4 — CID 137472305

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

tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate (PubChem CID 137472305) has the molecular formula C22H26F2N4O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
• PubChem CID: 137472305
• Molecular Formula: C22H26F2N4O4
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.19
• IUPAC Name: tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
• InChI: InChI=1S/C22H26F2N4O4/c1-22(2,3)32-21(30)25-15-6-4-5-7-16(15)28-11-13-9-8-12(10-14(13)20(28)29)18-26-27-19(31-18)17(23)24/h8-10,15-17H,4-7,11H2,1-3H3,(H,25,30)/t15-,16-/m1/s1
• InChIKey: DGRFKYCNZWCZNP-HZPDHXFCSA-N
• XLogP: 4.47
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate (CID 137472305) is tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate.

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

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

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

The InChIKey is DGRFKYCNZWCZNP-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26F2N4O4/c1-22(2,3)32-21(30)25-15-6-4-5-7-16(15)28-11-13-9-8-12(10-14(13)20(28)29)18-26-27-19(31-18)17(23)24/h8-10,15-17H,4-7,11H2,1-3H3,(H,25,30)/t15-,16-/m1/s1.

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

tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate has a molecular weight of 448.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 137472305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).