[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

C32H41Cl2F6N3O2 — CID 86584245

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 86584245) has the molecular formula C32H41Cl2F6N3O2 and a molecular weight of 684.59 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 86584245
• Molecular Formula: C32H41Cl2F6N3O2
• Molecular Weight: 684.59 g/mol
• Exact Mass: 683.25
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
• SMILES: Cc1ccc(C[C@@H]2CN(C/C=C/CN3CCOCC3(C)C)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl
• InChI: InChI=1S/C32H39F6N3O2.2ClH/c1-22-7-8-24(15-23(22)2)16-28-20-39(9-5-6-10-40-13-14-43-21-30(40,3)4)11-12-41(28)29(42)25-17-26(31(33,34)35)19-27(18-25)32(36,37)38;;/h5-8,15,17-19,28H,9-14,16,20-21H2,1-4H3;2*1H/b6-5+;;/t28-;;/m1../s1
• InChIKey: QYWXXBQLWFRTBK-PJDARNMGSA-N
• XLogP: 7.22
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 86584245) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(C[C@@H]2CN(C/C=C/CN3CCOCC3(C)C)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?

The InChIKey is QYWXXBQLWFRTBK-PJDARNMGSA-N. The full InChI is InChI=1S/C32H39F6N3O2.2ClH/c1-22-7-8-24(15-23(22)2)16-28-20-39(9-5-6-10-40-13-14-43-21-30(40,3)4)11-12-41(28)29(42)25-17-26(31(33,34)35)19-27(18-25)32(36,37)38;;/h5-8,15,17-19,28H,9-14,16,20-21H2,1-4H3;2*1H/b6-5+;;/t28-;;/m1../s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 684.59 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 86584245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).