1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol

C30H36F2N2OS — CID 142590738

About 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol

1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 142590738) has the molecular formula C30H36F2N2OS and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol
• PubChem CID: 142590738
• Molecular Formula: C30H36F2N2OS
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol
• SMILES: C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
• InChI: InChI=1S/C30H36F2N2OS/c1-22-19-33(20-23(2)34(22)21-29(35)18-24-6-4-3-5-7-24)16-17-36-30(25-8-12-27(31)13-9-25)26-10-14-28(32)15-11-26/h3-15,22-23,29-30,35H,16-21H2,1-2H3/t22-,23+,29?
• InChIKey: PQFYSGVZZUUEBF-QBDSHZSTSA-N
• XLogP: 5.79
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol?

The IUPAC name of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol (CID 142590738) is 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol.

What is the SMILES notation for 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol?

The canonical SMILES for 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol is C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1.

What is the InChIKey of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol?

The InChIKey is PQFYSGVZZUUEBF-QBDSHZSTSA-N. The full InChI is InChI=1S/C30H36F2N2OS/c1-22-19-33(20-23(2)34(22)21-29(35)18-24-6-4-3-5-7-24)16-17-36-30(25-8-12-27(31)13-9-25)26-10-14-28(32)15-11-26/h3-15,22-23,29-30,35H,16-21H2,1-2H3/t22-,23+,29?.

What are the key properties of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol?

1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 510.69 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 142590738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).