2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one

C28H29FN2O2 — CID 68512343

IUPAC2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESCCOc1cc(CN2CCC(N3Cc4ccccc4C3=O)CC2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C28H29FN2O2/c1-2-33-27-17-20(7-12-25(27)21-8-10-23(29)11-9-21)18-30-15-13-24(14-16-30)31-19-22-5-3-4-6-26(22)28(31)32/h3-12,17,24H,2,13-16,18-19H2,1H3
InChIKeyZAIIRINFNCFLMD-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.51
Rot. Bonds6

About 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one

2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 68512343) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
PubChem CID68512343
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESCCOc1cc(CN2CCC(N3Cc4ccccc4C3=O)CC2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C28H29FN2O2/c1-2-33-27-17-20(7-12-25(27)21-8-10-23(29)11-9-21)18-30-15-13-24(14-16-30)31-19-22-5-3-4-6-26(22)28(31)32/h3-12,17,24H,2,13-16,18-19H2,1H3
InChIKeyZAIIRINFNCFLMD-UHFFFAOYSA-N
XLogP5.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
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-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one (CID 68512343) is 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one is CCOc1cc(CN2CCC(N3Cc4ccccc4C3=O)CC2)ccc1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is ZAIIRINFNCFLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-2-33-27-17-20(7-12-25(27)21-8-10-23(29)11-9-21)18-30-15-13-24(14-16-30)31-19-22-5-3-4-6-26(22)28(31)32/h3-12,17,24H,2,13-16,18-19H2,1H3.
What are the key properties of 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one?
2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 444.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 68512343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).