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

C25H26F3N3O5 — CID 70139111

IUPAC1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O3.C2HF3O2/c1-13(2)20(24)23(29)18-12-25-10-11-26(18)17-9-5-8-16-19(17)22(28)15-7-4-3-6-14(15)21(16)27;3-2(4,5)1(6)7/h3-9,13,18,20,25H,10-12,24H2,1-2H3;(H,6,7)/t18?,20-;/m0./s1
InChIKeyWRHVEUDKVSHKBX-PTTASYIOSA-N
MW505.49 g/mol
LogP2.43
Rot. Bonds4

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

1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 70139111) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
PubChem CID70139111
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Name1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O3.C2HF3O2/c1-13(2)20(24)23(29)18-12-25-10-11-26(18)17-9-5-8-16-19(17)22(28)15-7-4-3-6-14(15)21(16)27;3-2(4,5)1(6)7/h3-9,13,18,20,25H,10-12,24H2,1-2H3;(H,6,7)/t18?,20-;/m0./s1
InChIKeyWRHVEUDKVSHKBX-PTTASYIOSA-N
XLogP2.43
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid (CID 70139111) is 1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is WRHVEUDKVSHKBX-PTTASYIOSA-N. The full InChI is InChI=1S/C23H25N3O3.C2HF3O2/c1-13(2)20(24)23(29)18-12-25-10-11-26(18)17-9-5-8-16-19(17)22(28)15-7-4-3-6-14(15)21(16)27;3-2(4,5)1(6)7/h3-9,13,18,20,25H,10-12,24H2,1-2H3;(H,6,7)/t18?,20-;/m0./s1.
What are the key properties of 1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid?
1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid has a molecular weight of 505.49 g/mol, XLogP of 2.43, 4 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-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70139111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).