2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one

C25H22F3N3O5 — CID 157437283

IUPAC2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one
SMILESO=C1NC(O)CCC1N1Cc2c(CCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cccc2C1=O
InChIInChI=1S/C25H22F3N3O5/c26-25(27,28)36-16-7-5-15(6-8-16)23-29-12-17(35-23)9-4-14-2-1-3-18-19(14)13-31(24(18)34)20-10-11-21(32)30-22(20)33/h1-3,5-8,12,20-21,32H,4,9-11,13H2,(H,30,33)
InChIKeyBRGHEMGLQSAUPG-UHFFFAOYSA-N
MW501.46 g/mol
LogP3.58
Rot. Bonds6

About 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one

2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one (PubChem CID 157437283) has the molecular formula C25H22F3N3O5 and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one
PubChem CID157437283
Molecular FormulaC25H22F3N3O5
Molecular Weight501.46 g/mol
Exact Mass501.15
IUPAC Name2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one
SMILESO=C1NC(O)CCC1N1Cc2c(CCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cccc2C1=O
InChIInChI=1S/C25H22F3N3O5/c26-25(27,28)36-16-7-5-15(6-8-16)23-29-12-17(35-23)9-4-14-2-1-3-18-19(14)13-31(24(18)34)20-10-11-21(32)30-22(20)33/h1-3,5-8,12,20-21,32H,4,9-11,13H2,(H,30,33)
InChIKeyBRGHEMGLQSAUPG-UHFFFAOYSA-N
XLogP3.58
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one (CID 157437283) is 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one is O=C1NC(O)CCC1N1Cc2c(CCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cccc2C1=O.
What is the InChIKey of 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one?
The InChIKey is BRGHEMGLQSAUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5/c26-25(27,28)36-16-7-5-15(6-8-16)23-29-12-17(35-23)9-4-14-2-1-3-18-19(14)13-31(24(18)34)20-10-11-21(32)30-22(20)33/h1-3,5-8,12,20-21,32H,4,9-11,13H2,(H,30,33).
What are the key properties of 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one?
2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 501.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-oxopiperidin-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 157437283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).