3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one

C21H23F3N2O3 — CID 21403338

IUPAC3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
SMILESCC(C)NCC(O)COC1c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O3/c1-13(2)25-11-16(27)12-29-20-18-9-4-3-8-17(18)19(28)26(20)15-7-5-6-14(10-15)21(22,23)24/h3-10,13,16,20,25,27H,11-12H2,1-2H3
InChIKeyWSSJXILLERGWEH-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.74
Rot. Bonds7

About 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one

3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one (PubChem CID 21403338) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
PubChem CID21403338
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
SMILESCC(C)NCC(O)COC1c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O3/c1-13(2)25-11-16(27)12-29-20-18-9-4-3-8-17(18)19(28)26(20)15-7-5-6-14(10-15)21(22,23)24/h3-10,13,16,20,25,27H,11-12H2,1-2H3
InChIKeyWSSJXILLERGWEH-UHFFFAOYSA-N
XLogP3.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one (CID 21403338) is 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one is CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The InChIKey is WSSJXILLERGWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-13(2)25-11-16(27)12-29-20-18-9-4-3-8-17(18)19(28)26(20)15-7-5-6-14(10-15)21(22,23)24/h3-10,13,16,20,25,27H,11-12H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one has a molecular weight of 408.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 21403338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).