N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide

C21H20F6N4O4 — CID 138598209

About N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide

N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 138598209) has the molecular formula C21H20F6N4O4 and a molecular weight of 506.40 g/mol. Its IUPAC name is N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• PubChem CID: 138598209
• Molecular Formula: C21H20F6N4O4
• Molecular Weight: 506.40 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide
• SMILES: CC(C)(C(=O)N[C@@H]1COCC[C@H]1N1Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2C1=O)C(F)(F)F
• InChI: InChI=1S/C21H20F6N4O4/c1-20(2,21(25,26)27)19(33)28-13-8-34-4-3-14(13)31-7-11-10(18(31)32)5-9(6-12(11)22)16-29-30-17(35-16)15(23)24/h5-6,13-15H,3-4,7-8H2,1-2H3,(H,28,33)/t13-,14-/m1/s1
• InChIKey: OPLPQALWFDEGGF-ZIAGYGMSSA-N
• XLogP: 3.63
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The IUPAC name of N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 138598209) is N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The canonical SMILES for N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide is CC(C)(C(=O)N[C@@H]1COCC[C@H]1N1Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2C1=O)C(F)(F)F.

What is the InChIKey of N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The InChIKey is OPLPQALWFDEGGF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H20F6N4O4/c1-20(2,21(25,26)27)19(33)28-13-8-34-4-3-14(13)31-7-11-10(18(31)32)5-9(6-12(11)22)16-29-30-17(35-16)15(23)24/h5-6,13-15H,3-4,7-8H2,1-2H3,(H,28,33)/t13-,14-/m1/s1.

What are the key properties of N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide?

N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 506.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 138598209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).