1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride

C24H28Cl2F6N2O — CID 87734305

About 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride

1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride (PubChem CID 87734305) has the molecular formula C24H28Cl2F6N2O and a molecular weight of 545.40 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride
• PubChem CID: 87734305
• Molecular Formula: C24H28Cl2F6N2O
• Molecular Weight: 545.40 g/mol
• Exact Mass: 544.15
• IUPAC Name: 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride
• SMILES: C[C@H](OCC1(N2CCNCC2)Cc2ccccc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.Cl
• InChI: InChI=1S/C24H26F6N2O.2ClH/c1-16(19-10-20(23(25,26)27)12-21(11-19)24(28,29)30)33-15-22(32-8-6-31-7-9-32)13-17-4-2-3-5-18(17)14-22;;/h2-5,10-12,16,31H,6-9,13-15H2,1H3;2*1H/t16-;;/m0../s1
• InChIKey: ZLBMFRIENBLVPY-SQKCAUCHSA-N
• XLogP: 6.09
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.40
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride?

The IUPAC name of 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride (CID 87734305) is 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride.

What is the SMILES notation for 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride?

The canonical SMILES for 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride is C[C@H](OCC1(N2CCNCC2)Cc2ccccc2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.Cl.

What is the InChIKey of 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride?

The InChIKey is ZLBMFRIENBLVPY-SQKCAUCHSA-N. The full InChI is InChI=1S/C24H26F6N2O.2ClH/c1-16(19-10-20(23(25,26)27)12-21(11-19)24(28,29)30)33-15-22(32-8-6-31-7-9-32)13-17-4-2-3-5-18(17)14-22;;/h2-5,10-12,16,31H,6-9,13-15H2,1H3;2*1H/t16-;;/m0../s1.

What are the key properties of 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride?

1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride has a molecular weight of 545.40 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1,3-dihydroinden-2-yl]piperazine;dihydrochloride is sourced from PubChem (CID 87734305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).