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

C29H32ClFN2O3 — CID 126582191

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

2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid (PubChem CID 126582191) has the molecular formula C29H32ClFN2O3 and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid
• PubChem CID: 126582191
• Molecular Formula: C29H32ClFN2O3
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid
• SMILES: CC1(C)CCN(c2c(CC(=O)O)cnc(CCl)c2-c2ccc(OCCc3ccc(F)cc3)cc2)CC1
• InChI: InChI=1S/C29H32ClFN2O3/c1-29(2)12-14-33(15-13-29)28-22(17-26(34)35)19-32-25(18-30)27(28)21-5-9-24(10-6-21)36-16-11-20-3-7-23(31)8-4-20/h3-10,19H,11-18H2,1-2H3,(H,34,35)
• InChIKey: XHOGGQKVIHQERR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid (CID 126582191) is 2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid is CC1(C)CCN(c2c(CC(=O)O)cnc(CCl)c2-c2ccc(OCCc3ccc(F)cc3)cc2)CC1.

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

The InChIKey is XHOGGQKVIHQERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3/c1-29(2)12-14-33(15-13-29)28-22(17-26(34)35)19-32-25(18-30)27(28)21-5-9-24(10-6-21)36-16-11-20-3-7-23(31)8-4-20/h3-10,19H,11-18H2,1-2H3,(H,34,35).

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

2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid has a molecular weight of 511.04 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(chloromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 126582191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).