1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C29H31F3N6OS — CID 118396068

About 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 118396068) has the molecular formula C29H31F3N6OS and a molecular weight of 568.67 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• PubChem CID: 118396068
• Molecular Formula: C29H31F3N6OS
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.22
• IUPAC Name: 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• SMILES: Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc5ccccc5s3)CC4)C[C@H]2C)n1
• InChI: InChI=1S/C29H31F3N6OS/c1-18-14-19(2)38(34-18)17-27(39)37-13-12-35(15-20(37)3)25-9-8-23(29(30,31)32)21-10-11-36(16-22(21)25)28-33-24-6-4-5-7-26(24)40-28/h4-9,14,20H,10-13,15-17H2,1-3H3/t20-/m1/s1
• InChIKey: KBBYLDFDHKXDID-HXUWFJFHSA-N
• XLogP: 5.43
• TPSA: 57.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 118396068) is 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc5ccccc5s3)CC4)C[C@H]2C)n1.

What is the InChIKey of 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The InChIKey is KBBYLDFDHKXDID-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H31F3N6OS/c1-18-14-19(2)38(34-18)17-27(39)37-13-12-35(15-20(37)3)25-9-8-23(29(30,31)32)21-10-11-36(16-22(21)25)28-33-24-6-4-5-7-26(24)40-28/h4-9,14,20H,10-13,15-17H2,1-3H3/t20-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 568.67 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 118396068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).