[4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid

C29H23F7N4O2S — CID 174558221

About [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid

[4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174558221) has the molecular formula C29H23F7N4O2S and a molecular weight of 624.58 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid
• PubChem CID: 174558221
• Molecular Formula: C29H23F7N4O2S
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.14
• IUPAC Name: [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid
• SMILES: O=S(O)Cc1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H23F7N4O2S/c30-22-10-8-19(9-11-22)24-25(20-6-4-18(5-7-20)17-43(41)42)37-27(29(34,35)36)38-26(24)40-14-12-39(13-15-40)23-3-1-2-21(16-23)28(31,32)33/h1-11,16H,12-15,17H2,(H,41,42)
• InChIKey: KZKFKJFFXWSSFE-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid?

The IUPAC name of [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid (CID 174558221) is [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid.

What is the SMILES notation for [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid?

The canonical SMILES for [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2-c2ccc(F)cc2)cc1.

What is the InChIKey of [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid?

The InChIKey is KZKFKJFFXWSSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F7N4O2S/c30-22-10-8-19(9-11-22)24-25(20-6-4-18(5-7-20)17-43(41)42)37-27(29(34,35)36)38-26(24)40-14-12-39(13-15-40)23-3-1-2-21(16-23)28(31,32)33/h1-11,16H,12-15,17H2,(H,41,42).

What are the key properties of [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid?

[4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 624.58 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174558221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).