(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid

C35H40ClF3N4O7+2 — CID 173172974

IUPAC(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)Oc1ccc(NC(=O)/[N+](=C2\CCC[N+](C)(Cc3cccc(Cl)c3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37ClN4O5.C2HF3O2/c1-22(2)32(41)43-29-15-11-26(12-16-29)36-33(42)37(30(31(35)40)19-23-9-13-28(39)14-10-23)27-8-5-17-38(3,21-27)20-24-6-4-7-25(34)18-24;3-2(4,5)1(6)7/h4,6-7,9-16,18,22,30H,5,8,17,19-21H2,1-3H3,(H2-2,35,36,39,40,42);(H,6,7)/p+2/b37-27+;/t30-,38?;/m0./s1
InChIKeyYEEIVOIDYBROJA-IDSMKJCJSA-P
MW721.17 g/mol
LogP5.76
Rot. Bonds9

About (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid (PubChem CID 173172974) has the molecular formula C35H40ClF3N4O7+2 and a molecular weight of 721.17 g/mol. Its IUPAC name is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid
PubChem CID173172974
Molecular FormulaC35H40ClF3N4O7+2
Molecular Weight721.17 g/mol
Exact Mass720.25
IUPAC Name(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)Oc1ccc(NC(=O)/[N+](=C2\CCC[N+](C)(Cc3cccc(Cl)c3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37ClN4O5.C2HF3O2/c1-22(2)32(41)43-29-15-11-26(12-16-29)36-33(42)37(30(31(35)40)19-23-9-13-28(39)14-10-23)27-8-5-17-38(3,21-27)20-24-6-4-7-25(34)18-24;3-2(4,5)1(6)7/h4,6-7,9-16,18,22,30H,5,8,17,19-21H2,1-3H3,(H2-2,35,36,39,40,42);(H,6,7)/p+2/b37-27+;/t30-,38?;/m0./s1
InChIKeyYEEIVOIDYBROJA-IDSMKJCJSA-P
XLogP5.76
TPSA159.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.17
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid (CID 173172974) is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid is CC(C)C(=O)Oc1ccc(NC(=O)/[N+](=C2\CCC[N+](C)(Cc3cccc(Cl)c3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid?
The InChIKey is YEEIVOIDYBROJA-IDSMKJCJSA-P. The full InChI is InChI=1S/C33H37ClN4O5.C2HF3O2/c1-22(2)32(41)43-29-15-11-26(12-16-29)36-33(42)37(30(31(35)40)19-23-9-13-28(39)14-10-23)27-8-5-17-38(3,21-27)20-24-6-4-7-25(34)18-24;3-2(4,5)1(6)7/h4,6-7,9-16,18,22,30H,5,8,17,19-21H2,1-3H3,(H2-2,35,36,39,40,42);(H,6,7)/p+2/b37-27+;/t30-,38?;/m0./s1.
What are the key properties of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid?
(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid has a molecular weight of 721.17 g/mol, XLogP of 5.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(2-methylpropanoyloxy)phenyl]carbamoyl]azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173172974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).