1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid

C27H32F3N5O5 — CID 136627712

About 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 136627712) has the molecular formula C27H32F3N5O5 and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 136627712
• Molecular Formula: C27H32F3N5O5
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.24
• IUPAC Name: 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: [H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCC(C(=O)O)CC2)cc1
• InChI: InChI=1S/C27H32F3N5O5/c1-15(2)19-11-20(22(37)12-21(19)36)23(31)35(24(32)25(38)33-14-27(28,29)30)18-5-3-16(4-6-18)13-34-9-7-17(8-10-34)26(39)40/h3-6,11-12,15,17,31-32,36-37H,7-10,13-14H2,1-2H3,(H,33,38)(H,39,40)/b31-23+,32-24+
• InChIKey: MQMJGVDFXPPYEO-QBRCKEFASA-N
• XLogP: 4.01
• TPSA: 161.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid (CID 136627712) is 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid is [H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCC(C(=O)O)CC2)cc1.

What is the InChIKey of 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is MQMJGVDFXPPYEO-QBRCKEFASA-N. The full InChI is InChI=1S/C27H32F3N5O5/c1-15(2)19-11-20(22(37)12-21(19)36)23(31)35(24(32)25(38)33-14-27(28,29)30)18-5-3-16(4-6-18)13-34-9-7-17(8-10-34)26(39)40/h3-6,11-12,15,17,31-32,36-37H,7-10,13-14H2,1-2H3,(H,33,38)(H,39,40)/b31-23+,32-24+.

What are the key properties of 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid?

1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 563.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136627712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).