4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride

C26H33Cl2F3N2O4 — CID 162309702

About 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride

4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride (PubChem CID 162309702) has the molecular formula C26H33Cl2F3N2O4 and a molecular weight of 565.46 g/mol. Its IUPAC name is 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride
• PubChem CID: 162309702
• Molecular Formula: C26H33Cl2F3N2O4
• Molecular Weight: 565.46 g/mol
• Exact Mass: 564.18
• IUPAC Name: 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.O=C(O)N1CCN(CC(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C2(O)CCCCC2)CC1
• InChI: InChI=1S/C26H31F3N2O4.2ClH/c27-26(28,29)35-22-6-4-5-21(17-22)19-7-9-20(10-8-19)23(25(34)11-2-1-3-12-25)18-30-13-15-31(16-14-30)24(32)33;;/h4-10,17,23,34H,1-3,11-16,18H2,(H,32,33);2*1H
• InChIKey: LJXAJSRTFXUDQQ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride?

The IUPAC name of 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride (CID 162309702) is 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride.

What is the SMILES notation for 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride?

The canonical SMILES for 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)N1CCN(CC(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C2(O)CCCCC2)CC1.

What is the InChIKey of 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride?

The InChIKey is LJXAJSRTFXUDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4.2ClH/c27-26(28,29)35-22-6-4-5-21(17-22)19-7-9-20(10-8-19)23(25(34)11-2-1-3-12-25)18-30-13-15-31(16-14-30)24(32)33;;/h4-10,17,23,34H,1-3,11-16,18H2,(H,32,33);2*1H.

What are the key properties of 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride?

4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride has a molecular weight of 565.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 162309702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).