2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C31H32ClFN2O4 — CID 110079736

IUPAC2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C31H32ClFN2O4/c32-25-6-3-7-28(18-25)39-22-31(19-29(36)35-15-12-23-4-1-2-5-24(23)20-35)13-16-34(17-14-31)30(37)21-38-27-10-8-26(33)9-11-27/h1-11,18H,12-17,19-22H2
InChIKeyBNJHLZAGDFNTJW-UHFFFAOYSA-N
MW551.06 g/mol
LogP5.52
Rot. Bonds8

About 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 110079736) has the molecular formula C31H32ClFN2O4 and a molecular weight of 551.06 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID110079736
Molecular FormulaC31H32ClFN2O4
Molecular Weight551.06 g/mol
Exact Mass550.20
IUPAC Name2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C31H32ClFN2O4/c32-25-6-3-7-28(18-25)39-22-31(19-29(36)35-15-12-23-4-1-2-5-24(23)20-35)13-16-34(17-14-31)30(37)21-38-27-10-8-26(33)9-11-27/h1-11,18H,12-17,19-22H2
InChIKeyBNJHLZAGDFNTJW-UHFFFAOYSA-N
XLogP5.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-chlorophenoxy)methyl]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079724
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080097
2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079727
2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079731
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124990759
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080455
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110079068
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080101
2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 110079736) is 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(COc1ccc(F)cc1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is BNJHLZAGDFNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN2O4/c32-25-6-3-7-28(18-25)39-22-31(19-29(36)35-15-12-23-4-1-2-5-24(23)20-35)13-16-34(17-14-31)30(37)21-38-27-10-8-26(33)9-11-27/h1-11,18H,12-17,19-22H2.
What are the key properties of 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 551.06 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 110079736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).