2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C22H19F3N2O2 — CID 139360414

IUPAC2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1conc1CC(C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H19F3N2O2/c1-13(9-20-14(2)12-29-26-20)15-5-3-6-16(10-15)27-11-18-17(21(27)28)7-4-8-19(18)22(23,24)25/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyZBYUPJQFQJKKTD-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.51
Rot. Bonds4

About 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360414) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360414
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1conc1CC(C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H19F3N2O2/c1-13(9-20-14(2)12-29-26-20)15-5-3-6-16(10-15)27-11-18-17(21(27)28)7-4-8-19(18)22(23,24)25/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyZBYUPJQFQJKKTD-UHFFFAOYSA-N
XLogP5.51
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360414) is 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1conc1CC(C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZBYUPJQFQJKKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-13(9-20-14(2)12-29-26-20)15-5-3-6-16(10-15)27-11-18-17(21(27)28)7-4-8-19(18)22(23,24)25/h3-8,10,12-13H,9,11H2,1-2H3.
What are the key properties of 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 400.40 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).