[4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C32H44F3N3O2 — CID 69368186

About [4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 69368186) has the molecular formula C32H44F3N3O2 and a molecular weight of 559.72 g/mol. Its IUPAC name is [4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 69368186
• Molecular Formula: C32H44F3N3O2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.34
• IUPAC Name: [4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: Cc1c(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCNCC2CCCCC2)c1C
• InChI: InChI=1S/C32H44F3N3O2/c1-24-25(2)30(40-22-6-16-36-23-26-7-4-3-5-8-26)14-11-27(24)15-17-37-18-20-38(21-19-37)31(39)28-9-12-29(13-10-28)32(33,34)35/h9-14,26,36H,3-8,15-23H2,1-2H3
• InChIKey: ORSHTTOUPXRJMY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 69368186) is [4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCNCC2CCCCC2)c1C.

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

The InChIKey is ORSHTTOUPXRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N3O2/c1-24-25(2)30(40-22-6-16-36-23-26-7-4-3-5-8-26)14-11-27(24)15-17-37-18-20-38(21-19-37)31(39)28-9-12-29(13-10-28)32(33,34)35/h9-14,26,36H,3-8,15-23H2,1-2H3.

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

[4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 559.72 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69368186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).