2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid

C27H29ClFN3O3 — CID 135216798

About 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid

2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid (PubChem CID 135216798) has the molecular formula C27H29ClFN3O3 and a molecular weight of 498.00 g/mol. Its IUPAC name is 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid
• PubChem CID: 135216798
• Molecular Formula: C27H29ClFN3O3
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.19
• IUPAC Name: 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid
• SMILES: CC1(C)CCN(c2c(-c3ccc(OCCc4ccc(F)cc4)cn3)cnc(Cl)c2CC(=O)O)CC1
• InChI: InChI=1S/C27H29ClFN3O3/c1-27(2)10-12-32(13-11-27)25-21(15-24(33)34)26(28)31-17-22(25)23-8-7-20(16-30-23)35-14-9-18-3-5-19(29)6-4-18/h3-8,16-17H,9-15H2,1-2H3,(H,33,34)
• InChIKey: ONXIURSZKTUQGZ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid (CID 135216798) is 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid is CC1(C)CCN(c2c(-c3ccc(OCCc4ccc(F)cc4)cn3)cnc(Cl)c2CC(=O)O)CC1.

What is the InChIKey of 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid?

The InChIKey is ONXIURSZKTUQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O3/c1-27(2)10-12-32(13-11-27)25-21(15-24(33)34)26(28)31-17-22(25)23-8-7-20(16-30-23)35-14-9-18-3-5-19(29)6-4-18/h3-8,16-17H,9-15H2,1-2H3,(H,33,34).

What are the key properties of 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid?

2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid has a molecular weight of 498.00 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).