(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C88H94F3N11O4 — CID 161335825

IUPAC(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc2[nH]ccc2c1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)NCc1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H37F3N4O2.C29H32N4O.C20H25N3O/c40-39(41,42)34-15-11-29(12-16-34)14-18-37(47)46(28-32-13-17-35-33(25-32)19-20-43-35)36(26-30-7-3-1-4-8-30)38(48)45-23-21-44(22-24-45)27-31-9-5-2-6-10-31;34-29(33-17-15-32(16-18-33)22-24-9-5-2-6-10-24)28(20-23-7-3-1-4-8-23)31-21-25-11-12-27-26(19-25)13-14-30-27;21-19(15-17-7-3-1-4-8-17)20(24)23-13-11-22(12-14-23)16-18-9-5-2-6-10-18/h1-20,25,36,43H,21-24,26-28H2;1-14,19,28,30-31H,15-18,20-22H2;1-10,19H,11-16,21H2/b18-14+;;/t36-;28-;19-/m000/s1
InChIKeyVMAFZOAZWPYBQD-IGRGFSILSA-N
MW1426.79 g/mol
LogP13.30
Rot. Bonds23

About (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 161335825) has the molecular formula C88H94F3N11O4 and a molecular weight of 1426.79 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID161335825
Molecular FormulaC88H94F3N11O4
Molecular Weight1426.79 g/mol
Exact Mass1425.74
IUPAC Name(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc2[nH]ccc2c1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)NCc1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H37F3N4O2.C29H32N4O.C20H25N3O/c40-39(41,42)34-15-11-29(12-16-34)14-18-37(47)46(28-32-13-17-35-33(25-32)19-20-43-35)36(26-30-7-3-1-4-8-30)38(48)45-23-21-44(22-24-45)27-31-9-5-2-6-10-31;34-29(33-17-15-32(16-18-33)22-24-9-5-2-6-10-24)28(20-23-7-3-1-4-8-23)31-21-25-11-12-27-26(19-25)13-14-30-27;21-19(15-17-7-3-1-4-8-17)20(24)23-13-11-22(12-14-23)16-18-9-5-2-6-10-18/h1-20,25,36,43H,21-24,26-28H2;1-14,19,28,30-31H,15-18,20-22H2;1-10,19H,11-16,21H2/b18-14+;;/t36-;28-;19-/m000/s1
InChIKeyVMAFZOAZWPYBQD-IGRGFSILSA-N
XLogP13.30
TPSA160.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001426.79
LogP ≤ 513.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

N-benzyl-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91142852
N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 90744486
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808294
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 53303021
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67324765
N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67005699
N-[(2S)-1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67005453
N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 90779079
N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91325154
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808282
N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67005316
1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one
CID 143444481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 161335825) is (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc2[nH]ccc2c1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)NCc1ccc2[nH]ccc2c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VMAFZOAZWPYBQD-IGRGFSILSA-N. The full InChI is InChI=1S/C39H37F3N4O2.C29H32N4O.C20H25N3O/c40-39(41,42)34-15-11-29(12-16-34)14-18-37(47)46(28-32-13-17-35-33(25-32)19-20-43-35)36(26-30-7-3-1-4-8-30)38(48)45-23-21-44(22-24-45)27-31-9-5-2-6-10-31;34-29(33-17-15-32(16-18-33)22-24-9-5-2-6-10-24)28(20-23-7-3-1-4-8-23)31-21-25-11-12-27-26(19-25)13-14-30-27;21-19(15-17-7-3-1-4-8-17)20(24)23-13-11-22(12-14-23)16-18-9-5-2-6-10-18/h1-20,25,36,43H,21-24,26-28H2;1-14,19,28,30-31H,15-18,20-22H2;1-10,19H,11-16,21H2/b18-14+;;/t36-;28-;19-/m000/s1.
What are the key properties of (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 1426.79 g/mol, XLogP of 13.30, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(1H-indol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 161335825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).