4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide

C222H223F6N25O32 — CID 158064666

IUPAC4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESC=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCC(O)CC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCC(O)C1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(OC)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4cccc(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C40H44N4O5.C38H41N5O5.2C36H33F3N4O5.2C36H36N4O6/c1-7-36(46)41-35-22-26(11-16-33(35)39(49)44-19-17-31(45)18-20-44)21-28-23-29(24-43(6)38(28)48)32-9-8-10-34(25(32)2)42-37(47)27-12-14-30(15-13-27)40(3,4)5;1-6-35(45)39-34-20-25(12-17-32(34)38(48)43-18-8-9-30(44)23-43)19-27-21-28(22-42(5)37(27)47)31-10-7-11-33(24(31)2)40-36(46)26-13-15-29(16-14-26)41(3)4;1-4-32(44)40-31-18-23(11-12-29(31)35(47)43-13-15-48-16-14-43)17-25-19-26(21-42(3)34(25)46)28-9-6-10-30(22(28)2)41-33(45)24-7-5-8-27(20-24)36(37,38)39;1-4-32(44)40-31-19-23(8-13-29(31)35(47)43-14-16-48-17-15-43)18-25-20-26(21-42(3)34(25)46)28-6-5-7-30(22(28)2)41-33(45)24-9-11-27(12-10-24)36(37,38)39;1-5-33(41)37-32-19-24(12-13-30(32)36(44)40-14-16-46-17-15-40)18-26-20-27(22-39(3)35(26)43)29-10-7-11-31(23(29)2)38-34(42)25-8-6-9-28(21-25)45-4;1-5-33(41)37-32-20-24(9-14-30(32)36(44)40-15-17-46-18-16-40)19-26-21-27(22-39(3)35(26)43)29-7-6-8-31(23(29)2)38-34(42)25-10-12-28(45-4)13-11-25/h7-16,22-24,31,45H,1,17-21H2,2-6H3,(H,41,46)(H,42,47);6-7,10-17,20-22,30,44H,1,8-9,18-19,23H2,2-5H3,(H,39,45)(H,40,46);4-12,18-21H,1,13-17H2,2-3H3,(H,40,44)(H,41,45);4-13,19-21H,1,14-18H2,2-3H3,(H,40,44)(H,41,45);5-13,19-22H,1,14-18H2,2-4H3,(H,37,41)(H,38,42);5-14,20-22H,1,15-19H2,2-4H3,(H,37,41)(H,38,42)
InChIKeyFLBOXFBFDOGSQW-UHFFFAOYSA-N
MW3867.36 g/mol
LogP32.47
Rot. Bonds51

About 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide

4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 158064666) has the molecular formula C222H223F6N25O32 and a molecular weight of 3867.36 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID158064666
Molecular FormulaC222H223F6N25O32
Molecular Weight3867.36 g/mol
Exact Mass3864.65
IUPAC Name4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESC=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCC(O)CC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCC(O)C1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(OC)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4cccc(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C40H44N4O5.C38H41N5O5.2C36H33F3N4O5.2C36H36N4O6/c1-7-36(46)41-35-22-26(11-16-33(35)39(49)44-19-17-31(45)18-20-44)21-28-23-29(24-43(6)38(28)48)32-9-8-10-34(25(32)2)42-37(47)27-12-14-30(15-13-27)40(3,4)5;1-6-35(45)39-34-20-25(12-17-32(34)38(48)43-18-8-9-30(44)23-43)19-27-21-28(22-42(5)37(27)47)31-10-7-11-33(24(31)2)40-36(46)26-13-15-29(16-14-26)41(3)4;1-4-32(44)40-31-18-23(11-12-29(31)35(47)43-13-15-48-16-14-43)17-25-19-26(21-42(3)34(25)46)28-9-6-10-30(22(28)2)41-33(45)24-7-5-8-27(20-24)36(37,38)39;1-4-32(44)40-31-19-23(8-13-29(31)35(47)43-14-16-48-17-15-43)18-25-20-26(21-42(3)34(25)46)28-6-5-7-30(22(28)2)41-33(45)24-9-11-27(12-10-24)36(37,38)39;1-5-33(41)37-32-19-24(12-13-30(32)36(44)40-14-16-46-17-15-40)18-26-20-27(22-39(3)35(26)43)29-10-7-11-31(23(29)2)38-34(42)25-8-6-9-28(21-25)45-4;1-5-33(41)37-32-20-24(9-14-30(32)36(44)40-15-17-46-18-16-40)19-26-21-27(22-39(3)35(26)43)29-7-6-8-31(23(29)2)38-34(42)25-10-12-28(45-4)13-11-25/h7-16,22-24,31,45H,1,17-21H2,2-6H3,(H,41,46)(H,42,47);6-7,10-17,20-22,30,44H,1,8-9,18-19,23H2,2-5H3,(H,39,45)(H,40,46);4-12,18-21H,1,13-17H2,2-3H3,(H,40,44)(H,41,45);4-13,19-21H,1,14-18H2,2-3H3,(H,40,44)(H,41,45);5-13,19-22H,1,14-18H2,2-4H3,(H,37,41)(H,38,42);5-14,20-22H,1,15-19H2,2-4H3,(H,37,41)(H,38,42)
InChIKeyFLBOXFBFDOGSQW-UHFFFAOYSA-N
XLogP32.47
TPSA702.14 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds51
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003867.36
LogP ≤ 532.47
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-(Morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122633913
4-(3-Morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122634078
4-(2-Morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122634079
2-fluoro-N-[3-fluoro-2-(4-morpholin-4-ylbutanoyl)phenyl]benzamide;2-fluoro-N-[5-fluoro-2-(4-morpholin-4-ylbutanoyl)phenyl]benzamide;2-fluoro-N-[5-methoxy-2-(4-morpholin-4-ylbutanoyl)phenyl]benzamide;2-methyl-N-[2-(4-morpholin-4-ylbutanoyl)phenyl]benzamide;N-[2-(4-morpholin-4-ylbutanoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 162020735
2-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-4-(trifluoromethoxy)benzamide;N-[2-methoxy-6-(5-morpholin-4-ylpentanoyl)phenyl]naphthalene-2-carboxamide;N-[2-methoxy-6-(5-phenylpentanoyl)phenyl]naphthalene-2-carboxamide;N-[2-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 162046471
2,6-difluoro-N-[2-(4-piperazin-1-ylbutanoyl)phenyl]benzamide;3,5-difluoro-N-[2-(4-piperazin-1-ylbutanoyl)phenyl]benzamide;2-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]benzamide;4-methoxy-N-[2-(4-piperazin-1-ylbutanoyl)phenyl]benzamide;N-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 157304277
4-tert-butyl-N-[3-[5-[[4-(2-cyclopropylacetyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-tert-butyl-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-tert-butyl-N-[3-[5-[[4-(4-methoxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 160634818

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide (CID 158064666) is 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide is C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCC(O)CC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCC(O)C1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4ccc(OC)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4cccc(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.
What is the InChIKey of 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is FLBOXFBFDOGSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O5.C38H41N5O5.2C36H33F3N4O5.2C36H36N4O6/c1-7-36(46)41-35-22-26(11-16-33(35)39(49)44-19-17-31(45)18-20-44)21-28-23-29(24-43(6)38(28)48)32-9-8-10-34(25(32)2)42-37(47)27-12-14-30(15-13-27)40(3,4)5;1-6-35(45)39-34-20-25(12-17-32(34)38(48)43-18-8-9-30(44)23-43)19-27-21-28(22-42(5)37(27)47)31-10-7-11-33(24(31)2)40-36(46)26-13-15-29(16-14-26)41(3)4;1-4-32(44)40-31-18-23(11-12-29(31)35(47)43-13-15-48-16-14-43)17-25-19-26(21-42(3)34(25)46)28-9-6-10-30(22(28)2)41-33(45)24-7-5-8-27(20-24)36(37,38)39;1-4-32(44)40-31-19-23(8-13-29(31)35(47)43-14-16-48-17-15-43)18-25-20-26(21-42(3)34(25)46)28-6-5-7-30(22(28)2)41-33(45)24-9-11-27(12-10-24)36(37,38)39;1-5-33(41)37-32-19-24(12-13-30(32)36(44)40-14-16-46-17-15-40)18-26-20-27(22-39(3)35(26)43)29-10-7-11-31(23(29)2)38-34(42)25-8-6-9-28(21-25)45-4;1-5-33(41)37-32-20-24(9-14-30(32)36(44)40-15-17-46-18-16-40)19-26-21-27(22-39(3)35(26)43)29-7-6-8-31(23(29)2)38-34(42)25-10-12-28(45-4)13-11-25/h7-16,22-24,31,45H,1,17-21H2,2-6H3,(H,41,46)(H,42,47);6-7,10-17,20-22,30,44H,1,8-9,18-19,23H2,2-5H3,(H,39,45)(H,40,46);4-12,18-21H,1,13-17H2,2-3H3,(H,40,44)(H,41,45);4-13,19-21H,1,14-18H2,2-3H3,(H,40,44)(H,41,45);5-13,19-22H,1,14-18H2,2-4H3,(H,37,41)(H,38,42);5-14,20-22H,1,15-19H2,2-4H3,(H,37,41)(H,38,42).
What are the key properties of 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide?
4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 3867.36 g/mol, XLogP of 32.47, 51 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[5-[[4-(4-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;4-(dimethylamino)-N-[3-[5-[[4-(3-hydroxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide;3-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;4-methoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide;N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 158064666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).