About 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 126582082) has the molecular formula C32H38FN3O4
and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid.
Molecular Properties
| Compound Name | 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid |
|---|
| PubChem CID | 126582082 |
|---|
| Molecular Formula | C32H38FN3O4 |
|---|
| Molecular Weight | 547.67 g/mol |
|---|
| Exact Mass | 547.28 |
|---|
| IUPAC Name | 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid |
|---|
| SMILES | CC(=O)NCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1 |
|---|
| InChI | InChI=1S/C32H38FN3O4/c1-21-27(19-29(38)39)31(36-16-14-32(3,4)15-17-36)30(28(35-21)20-34-22(2)37)24-7-11-26(12-8-24)40-18-13-23-5-9-25(33)10-6-23/h5-12H,13-20H2,1-4H3,(H,34,37)(H,38,39) |
|---|
| InChIKey | NCZURRNSEFYFHH-UHFFFAOYSA-N |
|---|
| XLogP | 5.71 |
|---|
| TPSA | 91.76 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 547.67 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid (CID 126582082) is 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid is CC(=O)NCc1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid?
The InChIKey is NCZURRNSEFYFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4/c1-21-27(19-29(38)39)31(36-16-14-32(3,4)15-17-36)30(28(35-21)20-34-22(2)37)24-7-11-26(12-8-24)40-18-13-23-5-9-25(33)10-6-23/h5-12H,13-20H2,1-4H3,(H,34,37)(H,38,39).
What are the key properties of 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid?
2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 547.67 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126582082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).