1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride

C26H30ClF7N2O3 — CID 87979537

About 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride

1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride (PubChem CID 87979537) has the molecular formula C26H30ClF7N2O3 and a molecular weight of 586.98 g/mol. Its IUPAC name is 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride.

Molecular Properties

• Compound Name: 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride
• PubChem CID: 87979537
• Molecular Formula: C26H30ClF7N2O3
• Molecular Weight: 586.98 g/mol
• Exact Mass: 586.18
• IUPAC Name: 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride
• SMILES: C[C@@H](O[C@H]1OCC[C@@H](C[N+]2([O-])CCNCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C26H29F7N2O3.ClH/c1-16(19-12-20(25(28,29)30)14-21(13-19)26(31,32)33)38-24-23(17-2-4-22(27)5-3-17)18(6-11-37-24)15-35(36)9-7-34-8-10-35;/h2-5,12-14,16,18,23-24,34H,6-11,15H2,1H3;1H/t16-,18+,23+,24-;/m1./s1
• InChIKey: GUYKNMQAPNQCOF-IMFLAFIGSA-N
• XLogP: 6.43
• TPSA: 53.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.98
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride?

The IUPAC name of 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride (CID 87979537) is 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride.

What is the SMILES notation for 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride?

The canonical SMILES for 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride is C[C@@H](O[C@H]1OCC[C@@H](C[N+]2([O-])CCNCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.

What is the InChIKey of 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride?

The InChIKey is GUYKNMQAPNQCOF-IMFLAFIGSA-N. The full InChI is InChI=1S/C26H29F7N2O3.ClH/c1-16(19-12-20(25(28,29)30)14-21(13-19)26(31,32)33)38-24-23(17-2-4-22(27)5-3-17)18(6-11-37-24)15-35(36)9-7-34-8-10-35;/h2-5,12-14,16,18,23-24,34H,6-11,15H2,1H3;1H/t16-,18+,23+,24-;/m1./s1.

What are the key properties of 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride?

1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride has a molecular weight of 586.98 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride is sourced from PubChem (CID 87979537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).