2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

C26H27Cl2F3N4O3 — CID 87610745

About 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 87610745) has the molecular formula C26H27Cl2F3N4O3 and a molecular weight of 571.43 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
• PubChem CID: 87610745
• Molecular Formula: C26H27Cl2F3N4O3
• Molecular Weight: 571.43 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
• SMILES: COc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)C(CC(O)c3ccccc3)C2)ccc1Cl
• InChI: InChI=1S/C26H27Cl2F3N4O3/c1-16-24(28)25(26(29,30)31)32-35(16)23(15-36)34-11-10-33(18-8-9-20(27)22(13-18)38-2)14-19(34)12-21(37)17-6-4-3-5-7-17/h3-9,13,15,19,21,23,37H,10-12,14H2,1-2H3
• InChIKey: QVAOBKLWQBUKHS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 87610745) is 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)C(CC(O)c3ccccc3)C2)ccc1Cl.

What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The InChIKey is QVAOBKLWQBUKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F3N4O3/c1-16-24(28)25(26(29,30)31)32-35(16)23(15-36)34-11-10-33(18-8-9-20(27)22(13-18)38-2)14-19(34)12-21(37)17-6-4-3-5-7-17/h3-9,13,15,19,21,23,37H,10-12,14H2,1-2H3.

What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 571.43 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 87610745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).