(3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

C31H40F9N3O10 — CID 173255851

About (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

(3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173255851) has the molecular formula C31H40F9N3O10 and a molecular weight of 785.65 g/mol. Its IUPAC name is (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173255851
• Molecular Formula: C31H40F9N3O10
• Molecular Weight: 785.65 g/mol
• Exact Mass: 785.26
• IUPAC Name: (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCCCCCCN1CC[C@@H](NC[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H37N3O4.3C2HF3O2/c1-3-4-5-6-7-13-28-14-11-23(21(17-28)25(30)31)27-16-24(29)19-10-12-26-22-9-8-18(32-2)15-20(19)22;3*3-2(4,5)1(6)7/h8-10,12,15,21,23-24,27,29H,3-7,11,13-14,16-17H2,1-2H3,(H,30,31);3*(H,6,7)/t21-,23+,24-;;;/m0.../s1
• InChIKey: XJJZGEYTAVOMEM-XGNVQNHYSA-N
• XLogP: 5.51
• TPSA: 206.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (CID 173255851) is (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is CCCCCCCN1CC[C@@H](NC[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is XJJZGEYTAVOMEM-XGNVQNHYSA-N. The full InChI is InChI=1S/C25H37N3O4.3C2HF3O2/c1-3-4-5-6-7-13-28-14-11-23(21(17-28)25(30)31)27-16-24(29)19-10-12-26-22-9-8-18(32-2)15-20(19)22;3*3-2(4,5)1(6)7/h8-10,12,15,21,23-24,27,29H,3-7,11,13-14,16-17H2,1-2H3,(H,30,31);3*(H,6,7)/t21-,23+,24-;;;/m0.../s1.

What are the key properties of (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

(3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 785.65 g/mol, XLogP of 5.51, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173255851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).