4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

C33H36ClFN4O5 — CID 58835189

About 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 58835189) has the molecular formula C33H36ClFN4O5 and a molecular weight of 623.13 g/mol. Its IUPAC name is 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 58835189
• Molecular Formula: C33H36ClFN4O5
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.24
• IUPAC Name: 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
• SMILES: Cc1ccc(F)c([C@@H]2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3Cl)CC2)c1
• InChI: InChI=1S/C33H36ClFN4O5/c1-21-2-8-28(35)27(18-21)29-20-38(24-12-16-43-17-13-24)33(42)39(29)25-10-14-37(15-11-25)19-23-5-9-30(36-31(23)34)44-26-6-3-22(4-7-26)32(40)41/h2-9,18,24-25,29H,10-17,19-20H2,1H3,(H,40,41)/t29-/m0/s1
• InChIKey: QRVGJOZVXBLPTN-LJAQVGFWSA-N
• XLogP: 6.30
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 58835189) is 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is Cc1ccc(F)c([C@@H]2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3Cl)CC2)c1.

What is the InChIKey of 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The InChIKey is QRVGJOZVXBLPTN-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H36ClFN4O5/c1-21-2-8-28(35)27(18-21)29-20-38(24-12-16-43-17-13-24)33(42)39(29)25-10-14-37(15-11-25)19-23-5-9-30(36-31(23)34)44-26-6-3-22(4-7-26)32(40)41/h2-9,18,24-25,29H,10-17,19-20H2,1H3,(H,40,41)/t29-/m0/s1.

What are the key properties of 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 623.13 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-chloro-5-[[4-[(5R)-5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58835189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).