1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C29H28ClF3N6O — CID 118396050

About 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 118396050) has the molecular formula C29H28ClF3N6O and a molecular weight of 569.03 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 118396050
• Molecular Formula: C29H28ClF3N6O
• Molecular Weight: 569.03 g/mol
• Exact Mass: 568.20
• IUPAC Name: 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2ccc(Cl)cc2)CC3)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C29H28ClF3N6O/c1-19-15-37(13-14-39(19)27(40)17-38-18-35-25-3-2-11-34-28(25)38)26-9-8-24(29(31,32)33)22-10-12-36(16-23(22)26)21-6-4-20(30)5-7-21/h2-9,11,18-19H,10,12-17H2,1H3/t19-/m1/s1
• InChIKey: COOVEBOCZNPGIK-LJQANCHMSA-N
• XLogP: 5.40
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.03
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The IUPAC name of 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 118396050) is 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

What is the SMILES notation for 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The canonical SMILES for 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2ccc(Cl)cc2)CC3)CCN1C(=O)Cn1cnc2cccnc21.

What is the InChIKey of 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is COOVEBOCZNPGIK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28ClF3N6O/c1-19-15-37(13-14-39(19)27(40)17-38-18-35-25-3-2-11-34-28(25)38)26-9-8-24(29(31,32)33)22-10-12-36(16-23(22)26)21-6-4-20(30)5-7-21/h2-9,11,18-19H,10,12-17H2,1H3/t19-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 569.03 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 118396050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).