1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid

C29H26F3N3O5 — CID 70138142

IUPAC1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25N3O3.C2HF3O2/c28-21(15-17-7-2-1-3-8-17)27(33)23-16-29-13-14-30(23)22-12-6-11-20-24(22)26(32)19-10-5-4-9-18(19)25(20)31;3-2(4,5)1(6)7/h1-12,21,23,29H,13-16,28H2;(H,6,7)/t21-,23?;/m0./s1
InChIKeyHDEGSFIATIFGRO-GTVPGWBMSA-N
MW553.54 g/mol
LogP3.01
Rot. Bonds5

About 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid

1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 70138142) has the molecular formula C29H26F3N3O5 and a molecular weight of 553.54 g/mol. Its IUPAC name is 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
PubChem CID70138142
Molecular FormulaC29H26F3N3O5
Molecular Weight553.54 g/mol
Exact Mass553.18
IUPAC Name1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25N3O3.C2HF3O2/c28-21(15-17-7-2-1-3-8-17)27(33)23-16-29-13-14-30(23)22-12-6-11-20-24(22)26(32)19-10-5-4-9-18(19)25(20)31;3-2(4,5)1(6)7/h1-12,21,23,29H,13-16,28H2;(H,6,7)/t21-,23?;/m0./s1
InChIKeyHDEGSFIATIFGRO-GTVPGWBMSA-N
XLogP3.01
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid (CID 70138142) is 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid is N[C@@H](Cc1ccccc1)C(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is HDEGSFIATIFGRO-GTVPGWBMSA-N. The full InChI is InChI=1S/C27H25N3O3.C2HF3O2/c28-21(15-17-7-2-1-3-8-17)27(33)23-16-29-13-14-30(23)22-12-6-11-20-24(22)26(32)19-10-5-4-9-18(19)25(20)31;3-2(4,5)1(6)7/h1-12,21,23,29H,13-16,28H2;(H,6,7)/t21-,23?;/m0./s1.
What are the key properties of 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid?
1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid has a molecular weight of 553.54 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70138142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).