5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione

C27H23F3N2O5 — CID 91808214

IUPAC5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)C1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N2O5/c28-27(29,30)37-20-12-8-18(9-13-20)24(33)22-23(17-4-2-1-3-5-17)32(26(35)25(22)34)19-10-6-16(7-11-19)21-14-15-36-31-21/h6-15,17,22-23H,1-5H2
InChIKeyAEJNJJVEZMZWMV-UHFFFAOYSA-N
MW512.48 g/mol
LogP5.60
Rot. Bonds6

About 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione

5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione (PubChem CID 91808214) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione
PubChem CID91808214
Molecular FormulaC27H23F3N2O5
Molecular Weight512.48 g/mol
Exact Mass512.16
IUPAC Name5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)C1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N2O5/c28-27(29,30)37-20-12-8-18(9-13-20)24(33)22-23(17-4-2-1-3-5-17)32(26(35)25(22)34)19-10-6-16(7-11-19)21-14-15-36-31-21/h6-15,17,22-23H,1-5H2
InChIKeyAEJNJJVEZMZWMV-UHFFFAOYSA-N
XLogP5.60
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione (CID 91808214) is 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)C1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione?
The InChIKey is AEJNJJVEZMZWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c28-27(29,30)37-20-12-8-18(9-13-20)24(33)22-23(17-4-2-1-3-5-17)32(26(35)25(22)34)19-10-6-16(7-11-19)21-14-15-36-31-21/h6-15,17,22-23H,1-5H2.
What are the key properties of 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione?
5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione has a molecular weight of 512.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).