[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone

C28H29BrF6N4O5 — CID 57091094

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone (PubChem CID 57091094) has the molecular formula C28H29BrF6N4O5 and a molecular weight of 695.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 57091094
• Molecular Formula: C28H29BrF6N4O5
• Molecular Weight: 695.45 g/mol
• Exact Mass: 694.12
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone
• SMILES: COCCOCOc1cc(C[C@@H]2CN(Cc3nc(Br)no3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
• InChI: InChI=1S/C28H29BrF6N4O5/c1-17-3-4-18(10-23(17)43-16-42-8-7-41-2)9-22-14-38(15-24-36-26(29)37-44-24)5-6-39(22)25(40)19-11-20(27(30,31)32)13-21(12-19)28(33,34)35/h3-4,10-13,22H,5-9,14-16H2,1-2H3/t22-/m1/s1
• InChIKey: QOMJFWITEWMBKG-JOCHJYFZSA-N
• XLogP: 5.75
• TPSA: 90.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.45
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone (CID 57091094) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone is COCCOCOc1cc(C[C@@H]2CN(Cc3nc(Br)no3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is QOMJFWITEWMBKG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29BrF6N4O5/c1-17-3-4-18(10-23(17)43-16-42-8-7-41-2)9-22-14-38(15-24-36-26(29)37-44-24)5-6-39(22)25(40)19-11-20(27(30,31)32)13-21(12-19)28(33,34)35/h3-4,10-13,22H,5-9,14-16H2,1-2H3/t22-/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 695.45 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57091094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).