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

C29H30ClF3N4O3 — CID 110079724

About 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

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 (PubChem CID 110079724) has the molecular formula C29H30ClF3N4O3 and a molecular weight of 575.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 110079724
• Molecular Formula: C29H30ClF3N4O3
• Molecular Weight: 575.03 g/mol
• Exact Mass: 574.20
• IUPAC Name: 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
• SMILES: O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCc3ccccc3C2)CC1
• InChI: InChI=1S/C29H30ClF3N4O3/c30-23-6-3-7-24(16-23)40-20-28(17-26(38)36-12-8-21-4-1-2-5-22(21)18-36)10-14-35(15-11-28)27(39)19-37-13-9-25(34-37)29(31,32)33/h1-7,9,13,16H,8,10-12,14-15,17-20H2
• InChIKey: ADTDOBIESHBIPF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.03
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCc3ccccc3C2)CC1.

What is the InChIKey of 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?

The InChIKey is ADTDOBIESHBIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O3/c30-23-6-3-7-24(16-23)40-20-28(17-26(38)36-12-8-21-4-1-2-5-22(21)18-36)10-14-35(15-11-28)27(39)19-37-13-9-25(34-37)29(31,32)33/h1-7,9,13,16H,8,10-12,14-15,17-20H2.

What are the key properties of 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?

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 has a molecular weight of 575.03 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 110079724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).