5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride

C23H23ClF3N3O6 — CID 11854302

About 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride (PubChem CID 11854302) has the molecular formula C23H23ClF3N3O6 and a molecular weight of 529.90 g/mol. Its IUPAC name is 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
• PubChem CID: 11854302
• Molecular Formula: C23H23ClF3N3O6
• Molecular Weight: 529.90 g/mol
• Exact Mass: 529.12
• IUPAC Name: 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
• SMILES: Cl.N[C@@H](CC(=O)N1CCN(C(=O)c2cc(C(=O)O)cc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C23H22F3N3O6.ClH/c24-17-11-19(26)18(25)9-12(17)8-16(27)10-20(30)28-1-3-29(4-2-28)21(31)13-5-14(22(32)33)7-15(6-13)23(34)35;/h5-7,9,11,16H,1-4,8,10,27H2,(H,32,33)(H,34,35);1H/t16-;/m1./s1
• InChIKey: BBXGVAVHJIQTPS-PKLMIRHRSA-N
• XLogP: 2.17
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.90
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride?

The IUPAC name of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride (CID 11854302) is 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride.

What is the SMILES notation for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride?

The canonical SMILES for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCN(C(=O)c2cc(C(=O)O)cc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride?

The InChIKey is BBXGVAVHJIQTPS-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H22F3N3O6.ClH/c24-17-11-19(26)18(25)9-12(17)8-16(27)10-20(30)28-1-3-29(4-2-28)21(31)13-5-14(22(32)33)7-15(6-13)23(34)35;/h5-7,9,11,16H,1-4,8,10,27H2,(H,32,33)(H,34,35);1H/t16-;/m1./s1.

What are the key properties of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride?

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride has a molecular weight of 529.90 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 11854302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).