[1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone

C25H33FN2O3 — CID 54569452

IUPAC[1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C25H33FN2O3/c26-20-10-8-18(9-11-20)23(29)19-12-16-27(17-13-19)14-4-1-5-15-28-24(30)21-6-2-3-7-22(21)25(28)31/h8-11,19,30-31H,1-7,12-17H2
InChIKeyZWEWXIGDJMGEER-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.68
Rot. Bonds8

About [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone

[1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 54569452) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
PubChem CID54569452
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name[1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C25H33FN2O3/c26-20-10-8-18(9-11-20)23(29)19-12-16-27(17-13-19)14-4-1-5-15-28-24(30)21-6-2-3-7-22(21)25(28)31/h8-11,19,30-31H,1-7,12-17H2
InChIKeyZWEWXIGDJMGEER-UHFFFAOYSA-N
XLogP4.68
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone (CID 54569452) is [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1CCN(CCCCCn2c(O)c3c(c2O)CCCC3)CC1.
What is the InChIKey of [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is ZWEWXIGDJMGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3/c26-20-10-8-18(9-11-20)23(29)19-12-16-27(17-13-19)14-4-1-5-15-28-24(30)21-6-2-3-7-22(21)25(28)31/h8-11,19,30-31H,1-7,12-17H2.
What are the key properties of [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
[1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 428.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 54569452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).