2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C134H128Cl3F16N13O24 — CID 172951408

About 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 172951408) has the molecular formula C134H128Cl3F16N13O24 and a molecular weight of 2714.89 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 172951408
• Molecular Formula: C134H128Cl3F16N13O24
• Molecular Weight: 2714.89 g/mol
• Exact Mass: 2711.80
• IUPAC Name: 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• SMILES: COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC/C(N)=N/O.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1CO/C(N)=N/O.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1O.[C-]#[N+]OCc1ccc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc1OC
• InChI: InChI=1S/C36H35ClF4N4O7.C36H32ClF4N3O6.C34H31ClF4N2O6.C28H30F4N4O5/c1-34(2,44-33(47)52-19-21-7-5-4-6-8-21)25-17-28(22-11-12-27(38)26(37)15-22)43-31(18-25)35(48,36(39,40)41)14-13-29(46)23-9-10-24(30(16-23)50-3)20-51-32(42)45-49;1-34(2,44-33(46)49-20-22-8-6-5-7-9-22)26-18-29(23-12-13-28(38)27(37)16-23)43-32(19-26)35(47,36(39,40)41)15-14-30(45)24-10-11-25(21-50-42-3)31(17-24)48-4;1-32(2,41-31(44)47-19-20-7-5-4-6-8-20)23-17-26(21-9-11-25(36)24(35)15-21)40-30(18-23)33(45,34(37,38)39)14-13-27(42)22-10-12-28(43)29(16-22)46-3;1-26(2,34)18-13-20(16-4-7-19(29)8-5-16)35-24(14-18)27(38,28(30,31)32)11-10-21(37)17-6-9-22(23(12-17)40-3)41-15-25(33)36-39/h4-12,15-18,48-49H,13-14,19-20H2,1-3H3,(H2,42,45)(H,44,47);5-13,16-19,47H,14-15,20-21H2,1-2,4H3,(H,44,46);4-12,15-18,43,45H,13-14,19H2,1-3H3,(H,41,44);4-9,12-14,38-39H,10-11,15,34H2,1-3H3,(H2,33,36)
• InChIKey: WVDCBDZYUSBMKE-UHFFFAOYSA-N
• XLogP: 28.28
• TPSA: 548.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2714.89
LogP ≤ 5	28.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The IUPAC name of 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 172951408) is 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

What is the SMILES notation for 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The canonical SMILES for 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC/C(N)=N/O.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1CO/C(N)=N/O.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1O.[C-]#[N+]OCc1ccc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc1OC.

What is the InChIKey of 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The InChIKey is WVDCBDZYUSBMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF4N4O7.C36H32ClF4N3O6.C34H31ClF4N2O6.C28H30F4N4O5/c1-34(2,44-33(47)52-19-21-7-5-4-6-8-21)25-17-28(22-11-12-27(38)26(37)15-22)43-31(18-25)35(48,36(39,40)41)14-13-29(46)23-9-10-24(30(16-23)50-3)20-51-32(42)45-49;1-34(2,44-33(46)49-20-22-8-6-5-7-9-22)26-18-29(23-12-13-28(38)27(37)16-23)43-32(19-26)35(47,36(39,40)41)15-14-30(45)24-10-11-25(21-50-42-3)31(17-24)48-4;1-32(2,41-31(44)47-19-20-7-5-4-6-8-20)23-17-26(21-9-11-25(36)24(35)15-21)40-30(18-23)33(45,34(37,38)39)14-13-27(42)22-10-12-28(43)29(16-22)46-3;1-26(2,34)18-13-20(16-4-7-19(29)8-5-16)35-24(14-18)27(38,28(30,31)32)11-10-21(37)17-6-9-22(23(12-17)40-3)41-15-25(33)36-39/h4-12,15-18,48-49H,13-14,19-20H2,1-3H3,(H2,42,45)(H,44,47);5-13,16-19,47H,14-15,20-21H2,1-2,4H3,(H,44,46);4-12,15-18,43,45H,13-14,19H2,1-3H3,(H,41,44);4-9,12-14,38-39H,10-11,15,34H2,1-3H3,(H2,33,36).

What are the key properties of 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 2714.89 g/mol, XLogP of 28.28, 48 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N'-hydroxyethanimidamide;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-[[(E)-N'-hydroxycarbamimidoyl]oxymethyl]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(isocyanooxymethyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 172951408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).