4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one

C26H17F4N3O — CID 157195092

IUPAC4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one
SMILESO=c1cc(-c2ccc3c(c2)C(c2ccc(F)cc2)=NC3)ccn1Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C26H17F4N3O/c27-21-5-3-17(4-6-21)25-22-12-18(1-2-20(22)14-32-25)19-8-10-33(24(34)13-19)15-16-7-9-31-23(11-16)26(28,29)30/h1-13H,14-15H2
InChIKeyAQDOKIRGGLZOBB-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.47
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one

4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one (PubChem CID 157195092) has the molecular formula C26H17F4N3O and a molecular weight of 463.43 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one
PubChem CID157195092
Molecular FormulaC26H17F4N3O
Molecular Weight463.43 g/mol
Exact Mass463.13
IUPAC Name4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one
SMILESO=c1cc(-c2ccc3c(c2)C(c2ccc(F)cc2)=NC3)ccn1Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C26H17F4N3O/c27-21-5-3-17(4-6-21)25-22-12-18(1-2-20(22)14-32-25)19-8-10-33(24(34)13-19)15-16-7-9-31-23(11-16)26(28,29)30/h1-13H,14-15H2
InChIKeyAQDOKIRGGLZOBB-UHFFFAOYSA-N
XLogP5.47
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one?
The IUPAC name of 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one (CID 157195092) is 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one is O=c1cc(-c2ccc3c(c2)C(c2ccc(F)cc2)=NC3)ccn1Cc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one?
The InChIKey is AQDOKIRGGLZOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N3O/c27-21-5-3-17(4-6-21)25-22-12-18(1-2-20(22)14-32-25)19-8-10-33(24(34)13-19)15-16-7-9-31-23(11-16)26(28,29)30/h1-13H,14-15H2.
What are the key properties of 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one?
4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one has a molecular weight of 463.43 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one is sourced from PubChem (CID 157195092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).