4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C34H33ClFN5O5 — CID 158943921

About 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 158943921) has the molecular formula C34H33ClFN5O5 and a molecular weight of 646.12 g/mol. Its IUPAC name is 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 158943921
• Molecular Formula: C34H33ClFN5O5
• Molecular Weight: 646.12 g/mol
• Exact Mass: 645.22
• IUPAC Name: 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)c2nnn(-c4cccc(Cl)c4F)c2C)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C34H33ClFN5O5/c1-20-31(37-38-41(20)28-8-4-6-26(35)30(28)36)33(43)40-18-15-24-25(5-3-7-27(24)39-16-13-23(46-2)14-17-39)32(40)29(42)19-21-9-11-22(12-10-21)34(44)45/h3-12,23,32H,13-19H2,1-2H3,(H,44,45)
• InChIKey: JKOZBNFSWQKQJU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.12
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 158943921) is 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2nnn(-c4cccc(Cl)c4F)c2C)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is JKOZBNFSWQKQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN5O5/c1-20-31(37-38-41(20)28-8-4-6-26(35)30(28)36)33(43)40-18-15-24-25(5-3-7-27(24)39-16-13-23(46-2)14-17-39)32(40)29(42)19-21-9-11-22(12-10-21)34(44)45/h3-12,23,32H,13-19H2,1-2H3,(H,44,45).

What are the key properties of 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 646.12 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158943921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).