About (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
(2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 66615619) has the molecular formula C27H33Cl2FN2O3
and a molecular weight of 523.48 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid |
|---|
| PubChem CID | 66615619 |
|---|
| Molecular Formula | C27H33Cl2FN2O3 |
|---|
| Molecular Weight | 523.48 g/mol |
|---|
| Exact Mass | 522.19 |
|---|
| IUPAC Name | (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid |
|---|
| SMILES | Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl |
|---|
| InChI | InChI=1S/C27H33Cl2FN2O3/c1-18-23(28)6-7-25(26(18)29)35-22-10-12-31(13-11-22)17-20-8-14-32(15-9-20)24(27(33)34)16-19-2-4-21(30)5-3-19/h2-7,20,22,24H,8-17H2,1H3,(H,33,34)/t24-/m0/s1 |
|---|
| InChIKey | SEIOTCVWLCUESB-DEOSSOPVSA-N |
|---|
| XLogP | 5.69 |
|---|
| TPSA | 53.01 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 523.48 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic 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 (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 66615619) is (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl.
What is the InChIKey of (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SEIOTCVWLCUESB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33Cl2FN2O3/c1-18-23(28)6-7-25(26(18)29)35-22-10-12-31(13-11-22)17-20-8-14-32(15-9-20)24(27(33)34)16-19-2-4-21(30)5-3-19/h2-7,20,22,24H,8-17H2,1H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 523.48 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 66615619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).