3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

C35H40F6N2O4 — CID 89225691

About 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 89225691) has the molecular formula C35H40F6N2O4 and a molecular weight of 666.70 g/mol. Its IUPAC name is 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• PubChem CID: 89225691
• Molecular Formula: C35H40F6N2O4
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.29
• IUPAC Name: 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• SMILES: CCC(C)(CC)Nc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)C(C)(CC)CC)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C35H40F6N2O4/c1-7-31(5,8-2)29(46)21-12-11-13-22(18-21)30(47)42-25-19-23(14-16-27(25)44)33(34(36,37)38,35(39,40)41)24-15-17-28(45)26(20-24)43-32(6,9-3)10-4/h11-20,43-45H,7-10H2,1-6H3,(H,42,47)
• InChIKey: CVOQEIGAUMBGOQ-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The IUPAC name of 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (CID 89225691) is 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

What is the SMILES notation for 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The canonical SMILES for 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is CCC(C)(CC)Nc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)C(C)(CC)CC)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The InChIKey is CVOQEIGAUMBGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F6N2O4/c1-7-31(5,8-2)29(46)21-12-11-13-22(18-21)30(47)42-25-19-23(14-16-27(25)44)33(34(36,37)38,35(39,40)41)24-15-17-28(45)26(20-24)43-32(6,9-3)10-4/h11-20,43-45H,7-10H2,1-6H3,(H,42,47).

What are the key properties of 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 666.70 g/mol, XLogP of 9.76, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 89225691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).