2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde

C21H22F6N4OS — CID 129021546

About 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde

2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde (PubChem CID 129021546) has the molecular formula C21H22F6N4OS and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde
• PubChem CID: 129021546
• Molecular Formula: C21H22F6N4OS
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.14
• IUPAC Name: 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde
• SMILES: C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1CC=O
• InChI: InChI=1S/C21H22F6N4OS/c1-13-10-30(7-6-29(13)8-9-32)17-3-2-16(20(22,23)24)14-4-5-31(11-15(14)17)19-28-18(12-33-19)21(25,26)27/h2-3,9,12-13H,4-8,10-11H2,1H3/t13-/m1/s1
• InChIKey: SZBGLBHJPQFIEO-CYBMUJFWSA-N
• XLogP: 4.45
• TPSA: 39.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde (CID 129021546) is 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1CC=O.

What is the InChIKey of 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde?

The InChIKey is SZBGLBHJPQFIEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22F6N4OS/c1-13-10-30(7-6-29(13)8-9-32)17-3-2-16(20(22,23)24)14-4-5-31(11-15(14)17)19-28-18(12-33-19)21(25,26)27/h2-3,9,12-13H,4-8,10-11H2,1H3/t13-/m1/s1.

What are the key properties of 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde?

2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde has a molecular weight of 492.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 129021546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).