3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid

C34H36ClFN6O4 — CID 174196554

About 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid

3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid (PubChem CID 174196554) has the molecular formula C34H36ClFN6O4 and a molecular weight of 647.15 g/mol. Its IUPAC name is 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid
• PubChem CID: 174196554
• Molecular Formula: C34H36ClFN6O4
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.25
• IUPAC Name: 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(CCC(=O)O)cc21
• InChI: InChI=1S/C34H36ClFN6O4/c1-2-41-22-37-18-26(41)19-42-30-16-23(7-11-34(43)44)6-9-29(30)39-32(42)20-40-14-12-27(13-15-40)46-33-5-3-4-25(38-33)21-45-31-10-8-24(35)17-28(31)36/h3-6,8-10,16-18,22,27H,2,7,11-15,19-21H2,1H3,(H,43,44)
• InChIKey: TVYVXJGPSBHCQT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid (CID 174196554) is 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(CCC(=O)O)cc21.

What is the InChIKey of 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid?

The InChIKey is TVYVXJGPSBHCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN6O4/c1-2-41-22-37-18-26(41)19-42-30-16-23(7-11-34(43)44)6-9-29(30)39-32(42)20-40-14-12-27(13-15-40)46-33-5-3-4-25(38-33)21-45-31-10-8-24(35)17-28(31)36/h3-6,8-10,16-18,22,27H,2,7,11-15,19-21H2,1H3,(H,43,44).

What are the key properties of 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid?

3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 647.15 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 174196554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).