2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

C26H37Cl2F3N2O2 — CID 171272278

About 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (PubChem CID 171272278) has the molecular formula C26H37Cl2F3N2O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
• PubChem CID: 171272278
• Molecular Formula: C26H37Cl2F3N2O2
• Molecular Weight: 537.49 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
• SMILES: CC(C)(C)c1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.Cl
• InChI: InChI=1S/C26H35F3N2O2.2ClH/c1-24(2,3)20-15-18(16-21(23(20)32)25(4,5)6)22(31-13-11-30-12-14-31)17-7-9-19(10-8-17)33-26(27,28)29;;/h7-10,15-16,22,30,32H,11-14H2,1-6H3;2*1H/t22-;;/m0../s1
• InChIKey: ZXVYSBKGYUCGFF-IKXQUJFKSA-N
• XLogP: 6.72
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The IUPAC name of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (CID 171272278) is 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

What is the SMILES notation for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The canonical SMILES for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is CC(C)(C)c1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.Cl.

What is the InChIKey of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The InChIKey is ZXVYSBKGYUCGFF-IKXQUJFKSA-N. The full InChI is InChI=1S/C26H35F3N2O2.2ClH/c1-24(2,3)20-15-18(16-21(23(20)32)25(4,5)6)22(31-13-11-30-12-14-31)17-7-9-19(10-8-17)33-26(27,28)29;;/h7-10,15-16,22,30,32H,11-14H2,1-6H3;2*1H/t22-;;/m0../s1.

What are the key properties of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride has a molecular weight of 537.49 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is sourced from PubChem (CID 171272278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).