2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid

C32H40FN3O4 — CID 126582272

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 126582272) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 126582272
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1nc(CNCCO)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C32H40FN3O4/c1-22-27(20-29(38)39)31(36-16-13-32(2,3)14-17-36)30(28(35-22)21-34-15-18-37)24-6-10-26(11-7-24)40-19-12-23-4-8-25(33)9-5-23/h4-11,34,37H,12-21H2,1-3H3,(H,38,39)
• InChIKey: UYTMNVDXDPEYBK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid (CID 126582272) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid is Cc1nc(CNCCO)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is UYTMNVDXDPEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-22-27(20-29(38)39)31(36-16-13-32(2,3)14-17-36)30(28(35-22)21-34-15-18-37)24-6-10-26(11-7-24)40-19-12-23-4-8-25(33)9-5-23/h4-11,34,37H,12-21H2,1-3H3,(H,38,39).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 549.69 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126582272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).