2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone

C22H25FN2O — CID 66685720

IUPAC2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(CN2Cc3ccccc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O/c23-21-7-5-18(6-8-21)22(26)16-24-11-9-17(10-12-24)13-25-14-19-3-1-2-4-20(19)15-25/h1-8,17H,9-16H2
InChIKeyOAJZWHSIDAVZEV-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 66685720) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID66685720
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(CN2Cc3ccccc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O/c23-21-7-5-18(6-8-21)22(26)16-24-11-9-17(10-12-24)13-25-14-19-3-1-2-4-20(19)15-25/h1-8,17H,9-16H2
InChIKeyOAJZWHSIDAVZEV-UHFFFAOYSA-N
XLogP3.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone (CID 66685720) is 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone is O=C(CN1CCC(CN2Cc3ccccc3C2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is OAJZWHSIDAVZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-21-7-5-18(6-8-21)22(26)16-24-11-9-17(10-12-24)13-25-14-19-3-1-2-4-20(19)15-25/h1-8,17H,9-16H2.
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 352.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 66685720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).