[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone

C₃₀H₃₅F₆N₃O₂ — CID 54506079

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone (PubChem CID 54506079) has the molecular formula C₃₀H₃₅F₆N₃O₂ and a molecular weight of 583.62 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone
• PubChem CID: 54506079
• Molecular Formula: C₃₀H₃₅F₆N₃O₂
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.26
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(C[C@@H]2CN(CC=CCN3CCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C30H35F6N3O2/c1-21-5-6-23(15-22(21)2)16-27-20-38(8-4-3-7-37-11-13-41-14-12-37)9-10-39(27)28(40)24-17-25(29(31,32)33)19-26(18-24)30(34,35)36/h3-6,15,17-19,27H,7-14,16,20H2,1-2H3/t27-/m1/s1
• InChIKey: YFURYQJZTOBXCN-HHHXNRCGSA-N
• XLogP: 5.60
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	5.60
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)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone (CID 54506079) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone is Cc1ccc(C[C@@H]2CN(CC=CCN3CCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone?

The InChIKey is YFURYQJZTOBXCN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35F6N3O2/c1-21-5-6-23(15-22(21)2)16-27-20-38(8-4-3-7-37-11-13-41-14-12-37)9-10-39(27)28(40)24-17-25(29(31,32)33)19-26(18-24)30(34,35)36/h3-6,15,17-19,27H,7-14,16,20H2,1-2H3/t27-/m1/s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone has a molecular weight of 583.62 g/mol, XLogP of 5.60, 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)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 54506079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54506079 — identifiers, structure, computed properties (public domain)

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