3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

C20H25Cl2F3N2O2 — CID 171272956

About 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (PubChem CID 171272956) has the molecular formula C20H25Cl2F3N2O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
• PubChem CID: 171272956
• Molecular Formula: C20H25Cl2F3N2O2
• Molecular Weight: 453.33 g/mol
• Exact Mass: 452.12
• IUPAC Name: 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
• SMILES: Cc1cc(O)cc(C)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C20H23F3N2O2.2ClH/c1-13-11-16(26)12-14(2)18(13)19(25-9-7-24-8-10-25)15-3-5-17(6-4-15)27-20(21,22)23;;/h3-6,11-12,19,24,26H,7-10H2,1-2H3;2*1H/t19-;;/m0../s1
• InChIKey: AAWLVJWZNWXQTA-TXEPZDRESA-N
• XLogP: 4.75
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.33
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The IUPAC name of 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (CID 171272956) is 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

What is the SMILES notation for 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The canonical SMILES for 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is Cc1cc(O)cc(C)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl.

What is the InChIKey of 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The InChIKey is AAWLVJWZNWXQTA-TXEPZDRESA-N. The full InChI is InChI=1S/C20H23F3N2O2.2ClH/c1-13-11-16(26)12-14(2)18(13)19(25-9-7-24-8-10-25)15-3-5-17(6-4-15)27-20(21,22)23;;/h3-6,11-12,19,24,26H,7-10H2,1-2H3;2*1H/t19-;;/m0../s1.

What are the key properties of 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride has a molecular weight of 453.33 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is sourced from PubChem (CID 171272956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).