(E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C239H245F15N28O11S2 — CID 161018375

IUPAC(E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.O=C([C@H](Cc1c[nH]c2ccccc12)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1csc2ccccc12)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1cscn1)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C50H55F3N6O2.C49H49F3N6O2.C49H48F3N5O2S.C47H48F3N5O3.C44H45F3N6O2S/c1-49(2,3)42-19-14-39(15-20-42)35-45(48(61)58-29-27-55(28-30-58)36-40-9-5-4-6-10-40)59(47(60)25-18-38-12-21-43(22-13-38)50(51,52)53)37-41-16-23-44(24-17-41)56-31-33-57(34-32-56)46-11-7-8-26-54-46;50-49(51,52)41-20-15-37(16-21-41)19-24-47(59)58(36-39-17-22-43(23-18-39)56-31-29-55(30-32-56)42-11-5-2-6-12-42)46(33-40-34-53-45-14-8-7-13-44(40)45)48(60)57-27-25-54(26-28-57)35-38-9-3-1-4-10-38;50-49(51,52)41-20-15-37(16-21-41)19-24-47(58)57(35-39-17-22-43(23-18-39)55-31-29-54(30-32-55)42-11-5-2-6-12-42)45(33-40-36-60-46-14-8-7-13-44(40)46)48(59)56-27-25-53(26-28-56)34-38-9-3-1-4-10-38;48-47(49,50)40-18-11-36(12-19-40)17-24-45(57)55(35-39-13-20-42(21-14-39)53-31-29-52(30-32-53)41-9-5-2-6-10-41)44(33-37-15-22-43(56)23-16-37)46(58)54-27-25-51(26-28-54)34-38-7-3-1-4-8-38;45-44(46,47)37-16-11-34(12-17-37)15-20-42(54)53(31-36-13-18-40(19-14-36)51-27-25-50(26-28-51)39-9-5-2-6-10-39)41(29-38-32-56-33-48-38)43(55)52-23-21-49(22-24-52)30-35-7-3-1-4-8-35/h4-26,45H,27-37H2,1-3H3;1-24,34,46,53H,25-33,35-36H2;1-24,36,45H,25-35H2;1-24,44,56H,25-35H2;1-20,32-33,41H,21-31H2/b25-18+;2*24-19+;24-17+;20-15+/t45-;46-;45-;44-;41-/m00000/s1
InChIKeyTYAKUWPKVUVDRX-PEMCOFABSA-N
MW4034.88 g/mol
LogP41.70
Rot. Bonds60

About (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 161018375) has the molecular formula C239H245F15N28O11S2 and a molecular weight of 4034.88 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID161018375
Molecular FormulaC239H245F15N28O11S2
Molecular Weight4034.88 g/mol
Exact Mass4031.87
IUPAC Name(E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.O=C([C@H](Cc1c[nH]c2ccccc12)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1csc2ccccc12)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1cscn1)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C50H55F3N6O2.C49H49F3N6O2.C49H48F3N5O2S.C47H48F3N5O3.C44H45F3N6O2S/c1-49(2,3)42-19-14-39(15-20-42)35-45(48(61)58-29-27-55(28-30-58)36-40-9-5-4-6-10-40)59(47(60)25-18-38-12-21-43(22-13-38)50(51,52)53)37-41-16-23-44(24-17-41)56-31-33-57(34-32-56)46-11-7-8-26-54-46;50-49(51,52)41-20-15-37(16-21-41)19-24-47(59)58(36-39-17-22-43(23-18-39)56-31-29-55(30-32-56)42-11-5-2-6-12-42)46(33-40-34-53-45-14-8-7-13-44(40)45)48(60)57-27-25-54(26-28-57)35-38-9-3-1-4-10-38;50-49(51,52)41-20-15-37(16-21-41)19-24-47(58)57(35-39-17-22-43(23-18-39)55-31-29-54(30-32-55)42-11-5-2-6-12-42)45(33-40-36-60-46-14-8-7-13-44(40)46)48(59)56-27-25-53(26-28-56)34-38-9-3-1-4-10-38;48-47(49,50)40-18-11-36(12-19-40)17-24-45(57)55(35-39-13-20-42(21-14-39)53-31-29-52(30-32-53)41-9-5-2-6-10-41)44(33-37-15-22-43(56)23-16-37)46(58)54-27-25-51(26-28-54)34-38-7-3-1-4-8-38;45-44(46,47)37-16-11-34(12-17-37)15-20-42(54)53(31-36-13-18-40(19-14-36)51-27-25-50(26-28-51)39-9-5-2-6-10-39)41(29-38-32-56-33-48-38)43(55)52-23-21-49(22-24-52)30-35-7-3-1-4-8-35/h4-26,45H,27-37H2,1-3H3;1-24,34,46,53H,25-33,35-36H2;1-24,36,45H,25-35H2;1-24,44,56H,25-35H2;1-20,32-33,41H,21-31H2/b25-18+;2*24-19+;24-17+;20-15+/t45-;46-;45-;44-;41-/m00000/s1
InChIKeyTYAKUWPKVUVDRX-PEMCOFABSA-N
XLogP41.70
TPSA313.50 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds60
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004034.88
LogP ≤ 541.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Analyze (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 161018375) is (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)(C)c1ccc(C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.O=C([C@H](Cc1c[nH]c2ccccc12)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1csc2ccccc12)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1cscn1)N(Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is TYAKUWPKVUVDRX-PEMCOFABSA-N. The full InChI is InChI=1S/C50H55F3N6O2.C49H49F3N6O2.C49H48F3N5O2S.C47H48F3N5O3.C44H45F3N6O2S/c1-49(2,3)42-19-14-39(15-20-42)35-45(48(61)58-29-27-55(28-30-58)36-40-9-5-4-6-10-40)59(47(60)25-18-38-12-21-43(22-13-38)50(51,52)53)37-41-16-23-44(24-17-41)56-31-33-57(34-32-56)46-11-7-8-26-54-46;50-49(51,52)41-20-15-37(16-21-41)19-24-47(59)58(36-39-17-22-43(23-18-39)56-31-29-55(30-32-56)42-11-5-2-6-12-42)46(33-40-34-53-45-14-8-7-13-44(40)45)48(60)57-27-25-54(26-28-57)35-38-9-3-1-4-10-38;50-49(51,52)41-20-15-37(16-21-41)19-24-47(58)57(35-39-17-22-43(23-18-39)55-31-29-54(30-32-55)42-11-5-2-6-12-42)45(33-40-36-60-46-14-8-7-13-44(40)46)48(59)56-27-25-53(26-28-56)34-38-9-3-1-4-10-38;48-47(49,50)40-18-11-36(12-19-40)17-24-45(57)55(35-39-13-20-42(21-14-39)53-31-29-52(30-32-53)41-9-5-2-6-10-41)44(33-37-15-22-43(56)23-16-37)46(58)54-27-25-51(26-28-54)34-38-7-3-1-4-8-38;45-44(46,47)37-16-11-34(12-17-37)15-20-42(54)53(31-36-13-18-40(19-14-36)51-27-25-50(26-28-51)39-9-5-2-6-10-39)41(29-38-32-56-33-48-38)43(55)52-23-21-49(22-24-52)30-35-7-3-1-4-8-35/h4-26,45H,27-37H2,1-3H3;1-24,34,46,53H,25-33,35-36H2;1-24,36,45H,25-35H2;1-24,44,56H,25-35H2;1-20,32-33,41H,21-31H2/b25-18+;2*24-19+;24-17+;20-15+/t45-;46-;45-;44-;41-/m00000/s1.
What are the key properties of (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 4034.88 g/mol, XLogP of 41.70, 60 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-3-(1-benzothiophen-3-yl)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 161018375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).