2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one

C23H19F6N3O2 — CID 87549497

IUPAC2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
SMILESO=C1c2ccc(OCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)cc2CN1CCCC(F)(F)F
InChIInChI=1S/C23H19F6N3O2/c24-22(25,26)8-1-9-32-12-15-10-18(6-7-19(15)21(32)33)34-13-16-11-30-31-20(16)14-2-4-17(5-3-14)23(27,28)29/h2-7,10-11H,1,8-9,12-13H2,(H,30,31)
InChIKeyWTEYQYZYNKTNTA-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.97
Rot. Bonds7

About 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one

2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one (PubChem CID 87549497) has the molecular formula C23H19F6N3O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
PubChem CID87549497
Molecular FormulaC23H19F6N3O2
Molecular Weight483.41 g/mol
Exact Mass483.14
IUPAC Name2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
SMILESO=C1c2ccc(OCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)cc2CN1CCCC(F)(F)F
InChIInChI=1S/C23H19F6N3O2/c24-22(25,26)8-1-9-32-12-15-10-18(6-7-19(15)21(32)33)34-13-16-11-30-31-20(16)14-2-4-17(5-3-14)23(27,28)29/h2-7,10-11H,1,8-9,12-13H2,(H,30,31)
InChIKeyWTEYQYZYNKTNTA-UHFFFAOYSA-N
XLogP5.97
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one (CID 87549497) is 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one is O=C1c2ccc(OCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)cc2CN1CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The InChIKey is WTEYQYZYNKTNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O2/c24-22(25,26)8-1-9-32-12-15-10-18(6-7-19(15)21(32)33)34-13-16-11-30-31-20(16)14-2-4-17(5-3-14)23(27,28)29/h2-7,10-11H,1,8-9,12-13H2,(H,30,31).
What are the key properties of 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one has a molecular weight of 483.41 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 87549497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).