4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride

C145H161Cl5F14N16O28 — CID 159551436

IUPAC4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CCC(=O)c2ccc(OCC(N)=O)c(OC)c2)C(F)(F)F)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)ccc1OCC(N)=O.COc1cc(C(=O)O)ccc1OCC(N)=O.Cl.Cl
InChIInChI=1S/C29H30ClF4N3O5.C28H28ClF4N3O5.2C28H32FN3O5.C22H26ClF4N3O3.C10H11NO5.2ClH/c1-27(2,36-3)18-13-21(16-5-7-20(31)19(30)11-16)37-25(14-18)28(40,29(32,33)34)10-9-22(38)17-6-8-23(24(12-17)41-4)42-15-26(35)39;1-26(2,35)17-12-20(15-4-6-19(30)18(29)10-15)36-24(13-17)27(39,28(31,32)33)9-8-21(37)16-5-7-22(23(11-16)40-3)41-14-25(34)38;2*1-27(2,31)19-14-21(17-5-8-20(29)9-6-17)32-25(15-19)28(3,35)12-11-22(33)18-7-10-23(24(13-18)36-4)37-16-26(30)34;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12;;/h5-8,11-14,36,40H,9-10,15H2,1-4H3,(H2,35,39);4-7,10-13,39H,8-9,14,35H2,1-3H3,(H2,34,38);2*5-10,13-15,35H,11-12,16,31H2,1-4H3,(H2,30,34);6-10,32H,11,28H2,1-5H3,(H,30,31);2-4H,5H2,1H3,(H2,11,12)(H,13,14);2*1H/t;;2*28-;;;;/m..10..../s1
InChIKeyDESYENFHXQVGJL-PTBPAIIRSA-N
MW3019.20 g/mol
LogP24.06
Rot. Bonds55

About 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride

4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride (PubChem CID 159551436) has the molecular formula C145H161Cl5F14N16O28 and a molecular weight of 3019.20 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride
PubChem CID159551436
Molecular FormulaC145H161Cl5F14N16O28
Molecular Weight3019.20 g/mol
Exact Mass3014.99
IUPAC Name4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CCC(=O)c2ccc(OCC(N)=O)c(OC)c2)C(F)(F)F)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)ccc1OCC(N)=O.COc1cc(C(=O)O)ccc1OCC(N)=O.Cl.Cl
InChIInChI=1S/C29H30ClF4N3O5.C28H28ClF4N3O5.2C28H32FN3O5.C22H26ClF4N3O3.C10H11NO5.2ClH/c1-27(2,36-3)18-13-21(16-5-7-20(31)19(30)11-16)37-25(14-18)28(40,29(32,33)34)10-9-22(38)17-6-8-23(24(12-17)41-4)42-15-26(35)39;1-26(2,35)17-12-20(15-4-6-19(30)18(29)10-15)36-24(13-17)27(39,28(31,32)33)9-8-21(37)16-5-7-22(23(11-16)40-3)41-14-25(34)38;2*1-27(2,31)19-14-21(17-5-8-20(29)9-6-17)32-25(15-19)28(3,35)12-11-22(33)18-7-10-23(24(13-18)36-4)37-16-26(30)34;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12;;/h5-8,11-14,36,40H,9-10,15H2,1-4H3,(H2,35,39);4-7,10-13,39H,8-9,14,35H2,1-3H3,(H2,34,38);2*5-10,13-15,35H,11-12,16,31H2,1-4H3,(H2,30,34);6-10,32H,11,28H2,1-5H3,(H,30,31);2-4H,5H2,1H3,(H2,11,12)(H,13,14);2*1H/t;;2*28-;;;;/m..10..../s1
InChIKeyDESYENFHXQVGJL-PTBPAIIRSA-N
XLogP24.06
TPSA733.37 Ų
H-Bond Donors17
H-Bond Acceptors37
Rotatable Bonds55
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003019.20
LogP ≤ 524.06
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1037

Analyze 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride with MolForge

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Related Compounds

tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 161311680
2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742
4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 158426539
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 161485029
tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane
CID 144796070
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-amine;2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-N-propan-2-ylpropan-2-amine;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(propan-2-ylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-N-propan-2-ylpropan-2-amine
CID 162157958
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 159834871
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
1-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol;4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;bis(2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide)
CID 161280168

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride (CID 159551436) is 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CCC(=O)c2ccc(OCC(N)=O)c(OC)c2)C(F)(F)F)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)ccc1OCC(N)=O.COc1cc(C(=O)O)ccc1OCC(N)=O.Cl.Cl.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride?
The InChIKey is DESYENFHXQVGJL-PTBPAIIRSA-N. The full InChI is InChI=1S/C29H30ClF4N3O5.C28H28ClF4N3O5.2C28H32FN3O5.C22H26ClF4N3O3.C10H11NO5.2ClH/c1-27(2,36-3)18-13-21(16-5-7-20(31)19(30)11-16)37-25(14-18)28(40,29(32,33)34)10-9-22(38)17-6-8-23(24(12-17)41-4)42-15-26(35)39;1-26(2,35)17-12-20(15-4-6-19(30)18(29)10-15)36-24(13-17)27(39,28(31,32)33)9-8-21(37)16-5-7-22(23(11-16)40-3)41-14-25(34)38;2*1-27(2,31)19-14-21(17-5-8-20(29)9-6-17)32-25(15-19)28(3,35)12-11-22(33)18-7-10-23(24(13-18)36-4)37-16-26(30)34;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12;;/h5-8,11-14,36,40H,9-10,15H2,1-4H3,(H2,35,39);4-7,10-13,39H,8-9,14,35H2,1-3H3,(H2,34,38);2*5-10,13-15,35H,11-12,16,31H2,1-4H3,(H2,30,34);6-10,32H,11,28H2,1-5H3,(H,30,31);2-4H,5H2,1H3,(H2,11,12)(H,13,14);2*1H/t;;2*28-;;;;/m..10..../s1.
What are the key properties of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride?
4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride has a molecular weight of 3019.20 g/mol, XLogP of 24.06, 55 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride is sourced from PubChem (CID 159551436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).