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

C22H20F3N3O3 — CID 163382436

IUPAC7-[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(-c3cccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIInChI=1S/C22H20F3N3O3/c1-12-26-27-18(31-12)14-9-7-13(8-10-14)16-6-4-5-15-11-28(19(29)17(15)16)20(21(2,3)30)22(23,24)25/h4-10,20,30H,11H2,1-3H3/t20-/m0/s1
InChIKeyWVEMQMZNHLSZPR-FQEVSTJZSA-N
MW431.41 g/mol
LogP4.37
Rot. Bonds4

About 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

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 163382436) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 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 Name7-[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 CID163382436
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name7-[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(-c3cccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIInChI=1S/C22H20F3N3O3/c1-12-26-27-18(31-12)14-9-7-13(8-10-14)16-6-4-5-15-11-28(19(29)17(15)16)20(21(2,3)30)22(23,24)25/h4-10,20,30H,11H2,1-3H3/t20-/m0/s1
InChIKeyWVEMQMZNHLSZPR-FQEVSTJZSA-N
XLogP4.37
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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(-c3cccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1.
What is the InChIKey of 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 WVEMQMZNHLSZPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-12-26-27-18(31-12)14-9-7-13(8-10-14)16-6-4-5-15-11-28(19(29)17(15)16)20(21(2,3)30)22(23,24)25/h4-10,20,30H,11H2,1-3H3/t20-/m0/s1.
What are the key properties of 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?
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 431.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 163382436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).