2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide

C29H32FN3O2 — CID 69314421

IUPAC2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESNC(=O)C(c1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)N1CCCCC1
InChIInChI=1S/C29H32FN3O2/c30-23-8-10-24(11-9-23)33-17-14-22-19-25(34)12-13-26(22)27(33)18-20-4-6-21(7-5-20)28(29(31)35)32-15-2-1-3-16-32/h4-13,19,27-28,34H,1-3,14-18H2,(H2,31,35)
InChIKeyLBFBEFXILLZPSY-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.89
Rot. Bonds6

About 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide

2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide (PubChem CID 69314421) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
PubChem CID69314421
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESNC(=O)C(c1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)N1CCCCC1
InChIInChI=1S/C29H32FN3O2/c30-23-8-10-24(11-9-23)33-17-14-22-19-25(34)12-13-26(22)27(33)18-20-4-6-21(7-5-20)28(29(31)35)32-15-2-1-3-16-32/h4-13,19,27-28,34H,1-3,14-18H2,(H2,31,35)
InChIKeyLBFBEFXILLZPSY-UHFFFAOYSA-N
XLogP4.89
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The IUPAC name of 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide (CID 69314421) is 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The canonical SMILES for 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide is NC(=O)C(c1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)N1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The InChIKey is LBFBEFXILLZPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c30-23-8-10-24(11-9-23)33-17-14-22-19-25(34)12-13-26(22)27(33)18-20-4-6-21(7-5-20)28(29(31)35)32-15-2-1-3-16-32/h4-13,19,27-28,34H,1-3,14-18H2,(H2,31,35).
What are the key properties of 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide has a molecular weight of 473.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 69314421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).