5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide

C33H48ClFN2O3 — CID 88789212

About 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide

5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide (PubChem CID 88789212) has the molecular formula C33H48ClFN2O3 and a molecular weight of 575.21 g/mol. Its IUPAC name is 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide.

Molecular Properties

• Compound Name: 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide
• PubChem CID: 88789212
• Molecular Formula: C33H48ClFN2O3
• Molecular Weight: 575.21 g/mol
• Exact Mass: 574.33
• IUPAC Name: 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNCC(C)(C)C(=O)C(F)(Cl)C(=O)Nc2ccccc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C33H48ClFN2O3/c1-9-30(3,4)24-18-19-27(26(22-24)31(5,6)10-2)40-21-15-14-20-36-23-32(7,8)28(38)33(34,35)29(39)37-25-16-12-11-13-17-25/h11-13,16-19,22,36H,9-10,14-15,20-21,23H2,1-8H3,(H,37,39)
• InChIKey: AYNHNJZHCPIKNU-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.21
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide?

The IUPAC name of 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide (CID 88789212) is 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide.

What is the SMILES notation for 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide?

The canonical SMILES for 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide is CCC(C)(C)c1ccc(OCCCCNCC(C)(C)C(=O)C(F)(Cl)C(=O)Nc2ccccc2)c(C(C)(C)CC)c1.

What is the InChIKey of 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide?

The InChIKey is AYNHNJZHCPIKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48ClFN2O3/c1-9-30(3,4)24-18-19-27(26(22-24)31(5,6)10-2)40-21-15-14-20-36-23-32(7,8)28(38)33(34,35)29(39)37-25-16-12-11-13-17-25/h11-13,16-19,22,36H,9-10,14-15,20-21,23H2,1-8H3,(H,37,39).

What are the key properties of 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide?

5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide has a molecular weight of 575.21 g/mol, XLogP of 7.95, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-chloro-2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide is sourced from PubChem (CID 88789212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).