5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one

C22H18F5N3O3 — CID 163382215

IUPAC5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one
SMILESCc1nnc(-c2ccc(-c3c(F)c(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIInChI=1S/C22H18F5N3O3/c1-10-28-29-18(33-10)12-6-4-11(5-7-12)15-16-13(8-14(23)17(15)24)9-30(19(16)31)20(21(2,3)32)22(25,26)27/h4-8,20,32H,9H2,1-3H3/t20-/m0/s1
InChIKeySSKQTFCHZGYFAG-FQEVSTJZSA-N
MW467.39 g/mol
LogP4.65
Rot. Bonds4

About 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one

5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one (PubChem CID 163382215) has the molecular formula C22H18F5N3O3 and a molecular weight of 467.39 g/mol. Its IUPAC name is 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one
PubChem CID163382215
Molecular FormulaC22H18F5N3O3
Molecular Weight467.39 g/mol
Exact Mass467.13
IUPAC Name5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one
SMILESCc1nnc(-c2ccc(-c3c(F)c(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIInChI=1S/C22H18F5N3O3/c1-10-28-29-18(33-10)12-6-4-11(5-7-12)15-16-13(8-14(23)17(15)24)9-30(19(16)31)20(21(2,3)32)22(25,26)27/h4-8,20,32H,9H2,1-3H3/t20-/m0/s1
InChIKeySSKQTFCHZGYFAG-FQEVSTJZSA-N
XLogP4.65
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-Methyl-5-{4-methyl-3-[4-(piperidin-1-ylcarbonyl)phenyl]phenyl}-1,3,4-oxadiazole
CID 25093468
WO2022115301, Example 3
CID 163382318
WO2022115301, Example 1
CID 163382535
WO2022115301, Example 9
CID 163382228
WO2022115301, Example 2
CID 163382345
WO2022115301, Example 22
CID 163382374
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-4,5-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163381966
6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one
CID 163382341
7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one
CID 163382436
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382493
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-4-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382530
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382548

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one (CID 163382215) is 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one is Cc1nnc(-c2ccc(-c3c(F)c(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1.
What is the InChIKey of 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one?
The InChIKey is SSKQTFCHZGYFAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18F5N3O3/c1-10-28-29-18(33-10)12-6-4-11(5-7-12)15-16-13(8-14(23)17(15)24)9-30(19(16)31)20(21(2,3)32)22(25,26)27/h4-8,20,32H,9H2,1-3H3/t20-/m0/s1.
What are the key properties of 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one?
5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one has a molecular weight of 467.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 163382215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).