[4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C29H35F3N4O2 — CID 58588762

About [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58588762) has the molecular formula C29H35F3N4O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 58588762
• Molecular Formula: C29H35F3N4O2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.27
• IUPAC Name: [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: Cc1cn(CCCOc2ccc([C@@H](C)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c(C)c2C)cn1
• InChI: InChI=1S/C29H35F3N4O2/c1-20-18-34(19-33-20)12-5-17-38-27-11-10-26(21(2)22(27)3)23(4)35-13-15-36(16-14-35)28(37)24-6-8-25(9-7-24)29(30,31)32/h6-11,18-19,23H,5,12-17H2,1-4H3/t23-/m1/s1
• InChIKey: BKEROYDXWQDYGV-HSZRJFAPSA-N
• XLogP: 5.82
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58588762) is [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1cn(CCCOc2ccc([C@@H](C)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c(C)c2C)cn1.

What is the InChIKey of [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is BKEROYDXWQDYGV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H35F3N4O2/c1-20-18-34(19-33-20)12-5-17-38-27-11-10-26(21(2)22(27)3)23(4)35-13-15-36(16-14-35)28(37)24-6-8-25(9-7-24)29(30,31)32/h6-11,18-19,23H,5,12-17H2,1-4H3/t23-/m1/s1.

What are the key properties of [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

[4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 528.62 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58588762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).