3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C32H41FN4O5 — CID 144529363

About 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 144529363) has the molecular formula C32H41FN4O5 and a molecular weight of 580.70 g/mol. Its IUPAC name is 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 144529363
• Molecular Formula: C32H41FN4O5
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.31
• IUPAC Name: 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(/C=C/c2cccc(OCCF)c2)c1
• InChI: InChI=1S/C32H41FN4O5/c33-12-16-42-28-5-1-3-24(18-28)6-7-25-17-27(21-35-20-25)29(19-31(39)40)36-32(41)26-4-2-15-37(22-26)30(38)9-8-23-10-13-34-14-11-23/h1,3,5-7,17-18,20-21,23,26,29,34H,2,4,8-16,19,22H2,(H,36,41)(H,39,40)/b7-6+
• InChIKey: WQBFXJCREXXMOQ-VOTSOKGWSA-N
• XLogP: 4.25
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 144529363) is 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(/C=C/c2cccc(OCCF)c2)c1.

What is the InChIKey of 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is WQBFXJCREXXMOQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H41FN4O5/c33-12-16-42-28-5-1-3-24(18-28)6-7-25-17-27(21-35-20-25)29(19-31(39)40)36-32(41)26-4-2-15-37(22-26)30(38)9-8-23-10-13-34-14-11-23/h1,3,5-7,17-18,20-21,23,26,29,34H,2,4,8-16,19,22H2,(H,36,41)(H,39,40)/b7-6+.

What are the key properties of 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 580.70 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 144529363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).