ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid

C28H40F3N3O6 — CID 70112276

About ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid

ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid (PubChem CID 70112276) has the molecular formula C28H40F3N3O6 and a molecular weight of 571.64 g/mol. Its IUPAC name is ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 70112276
• Molecular Formula: C28H40F3N3O6
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.29
• IUPAC Name: ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H39N3O4.C2HF3O2/c1-2-33-25(31)18-23(17-21-7-4-3-5-8-21)28-26(32)22-9-6-16-29(19-22)24(30)11-10-20-12-14-27-15-13-20;3-2(4,5)1(6)7/h3-5,7-8,20,22-23,27H,2,6,9-19H2,1H3,(H,28,32);(H,6,7)/t22-,23-;/m1./s1
• InChIKey: IXIXKLDMYRQAQO-OHIDFYLOSA-N
• XLogP: 3.32
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid (CID 70112276) is ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid is CCOC(=O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid?

The InChIKey is IXIXKLDMYRQAQO-OHIDFYLOSA-N. The full InChI is InChI=1S/C26H39N3O4.C2HF3O2/c1-2-33-25(31)18-23(17-21-7-4-3-5-8-21)28-26(32)22-9-6-16-29(19-22)24(30)11-10-20-12-14-27-15-13-20;3-2(4,5)1(6)7/h3-5,7-8,20,22-23,27H,2,6,9-19H2,1H3,(H,28,32);(H,6,7)/t22-,23-;/m1./s1.

What are the key properties of ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid?

ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 571.64 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70112276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).