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

C25H22F4N2O4 — CID 166794945

IUPAC6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one
SMILESCCC(C(C)=O)N1Cc2c(CCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cc(F)cc2C1=O
InChIInChI=1S/C25H22F4N2O4/c1-3-22(14(2)32)31-13-21-16(10-17(26)11-20(21)24(31)33)6-9-19-12-30-23(34-19)15-4-7-18(8-5-15)35-25(27,28)29/h4-5,7-8,10-12,22H,3,6,9,13H2,1-2H3
InChIKeyZEWQPJQAKLTHQV-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.49
Rot. Bonds8

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

6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one (PubChem CID 166794945) has the molecular formula C25H22F4N2O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one
PubChem CID166794945
Molecular FormulaC25H22F4N2O4
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Name6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one
SMILESCCC(C(C)=O)N1Cc2c(CCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cc(F)cc2C1=O
InChIInChI=1S/C25H22F4N2O4/c1-3-22(14(2)32)31-13-21-16(10-17(26)11-20(21)24(31)33)6-9-19-12-30-23(34-19)15-4-7-18(8-5-15)35-25(27,28)29/h4-5,7-8,10-12,22H,3,6,9,13H2,1-2H3
InChIKeyZEWQPJQAKLTHQV-UHFFFAOYSA-N
XLogP5.49
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one (CID 166794945) is 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one is CCC(C(C)=O)N1Cc2c(CCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cc(F)cc2C1=O.
What is the InChIKey of 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one?
The InChIKey is ZEWQPJQAKLTHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O4/c1-3-22(14(2)32)31-13-21-16(10-17(26)11-20(21)24(31)33)6-9-19-12-30-23(34-19)15-4-7-18(8-5-15)35-25(27,28)29/h4-5,7-8,10-12,22H,3,6,9,13H2,1-2H3.
What are the key properties of 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one?
6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 490.45 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(2-oxopentan-3-yl)-4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 166794945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).