N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide

C39H46Cl2F6N2O6 — CID 20530645

About N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide (PubChem CID 20530645) has the molecular formula C39H46Cl2F6N2O6 and a molecular weight of 823.70 g/mol. Its IUPAC name is N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide
• PubChem CID: 20530645
• Molecular Formula: C39H46Cl2F6N2O6
• Molecular Weight: 823.70 g/mol
• Exact Mass: 822.26
• IUPAC Name: N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide
• SMILES: CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)c2ccc(OC(F)(F)C(F)Cl)cc2OC(F)(F)C(F)Cl)c(O)c1
• InChI: InChI=1S/C39H46Cl2F6N2O6/c1-8-11-12-30(53-29-18-13-22(36(4,5)9-2)19-26(29)37(6,7)10-3)33(52)48-23-14-17-27(28(50)20-23)49-32(51)25-16-15-24(54-38(44,45)34(40)42)21-31(25)55-39(46,47)35(41)43/h13-21,30,34-35,50H,8-12H2,1-7H3,(H,48,52)(H,49,51)
• InChIKey: HGSPPMSSMSPCFP-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.70
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide?

The IUPAC name of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide (CID 20530645) is N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide.

What is the SMILES notation for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide?

The canonical SMILES for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide is CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)c2ccc(OC(F)(F)C(F)Cl)cc2OC(F)(F)C(F)Cl)c(O)c1.

What is the InChIKey of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide?

The InChIKey is HGSPPMSSMSPCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46Cl2F6N2O6/c1-8-11-12-30(53-29-18-13-22(36(4,5)9-2)19-26(29)37(6,7)10-3)33(52)48-23-14-17-27(28(50)20-23)49-32(51)25-16-15-24(54-38(44,45)34(40)42)21-31(25)55-39(46,47)35(41)43/h13-21,30,34-35,50H,8-12H2,1-7H3,(H,48,52)(H,49,51).

What are the key properties of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide?

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide has a molecular weight of 823.70 g/mol, XLogP of 11.61, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 20530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).