5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid

C33H44F3N3O9 — CID 57120487

About 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid

5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid (PubChem CID 57120487) has the molecular formula C33H44F3N3O9 and a molecular weight of 683.72 g/mol. Its IUPAC name is 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid
• PubChem CID: 57120487
• Molecular Formula: C33H44F3N3O9
• Molecular Weight: 683.72 g/mol
• Exact Mass: 683.30
• IUPAC Name: 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid
• SMILES: CCCC1(C(=O)O)C(C)NC(C(F)(F)F)C(CC)(C(=O)O)C1c1cc([N+](=O)[O-])ccc1OCCCCNCC(O)COc1ccccc1
• InChI: InChI=1S/C33H44F3N3O9/c1-4-15-32(30(43)44)21(3)38-28(33(34,35)36)31(5-2,29(41)42)27(32)25-18-22(39(45)46)13-14-26(25)47-17-10-9-16-37-19-23(40)20-48-24-11-7-6-8-12-24/h6-8,11-14,18,21,23,27-28,37-38,40H,4-5,9-10,15-17,19-20H2,1-3H3,(H,41,42)(H,43,44)
• InChIKey: ITKSLOXICRQZJS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 180.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.72
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid?

The IUPAC name of 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid (CID 57120487) is 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid.

What is the SMILES notation for 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid?

The canonical SMILES for 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid is CCCC1(C(=O)O)C(C)NC(C(F)(F)F)C(CC)(C(=O)O)C1c1cc([N+](=O)[O-])ccc1OCCCCNCC(O)COc1ccccc1.

What is the InChIKey of 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid?

The InChIKey is ITKSLOXICRQZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N3O9/c1-4-15-32(30(43)44)21(3)38-28(33(34,35)36)31(5-2,29(41)42)27(32)25-18-22(39(45)46)13-14-26(25)47-17-10-9-16-37-19-23(40)20-48-24-11-7-6-8-12-24/h6-8,11-14,18,21,23,27-28,37-38,40H,4-5,9-10,15-17,19-20H2,1-3H3,(H,41,42)(H,43,44).

What are the key properties of 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid?

5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 683.72 g/mol, XLogP of 5.14, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-3-propyl-6-(trifluoromethyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57120487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).