About (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one
(1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one (PubChem CID 66666295) has the molecular formula C28H31ClN2O3S
and a molecular weight of 511.09 g/mol. Its IUPAC name is (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one.
Molecular Properties
| Compound Name | (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one |
|---|
| PubChem CID | 66666295 |
|---|
| Molecular Formula | C28H31ClN2O3S |
|---|
| Molecular Weight | 511.09 g/mol |
|---|
| Exact Mass | 510.17 |
|---|
| IUPAC Name | (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one |
|---|
| SMILES | CC(=O)[C@](c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1)(c1ccnc(C)c1)c1ccc(Cl)cc1C |
|---|
| InChI | InChI=1S/C28H31ClN2O3S/c1-19-17-26(29)9-10-27(19)28(21(3)32,25-11-14-30-20(2)18-25)24-7-5-22(6-8-24)23-12-15-31(16-13-23)35(4,33)34/h5-11,14,17-18,23H,12-13,15-16H2,1-4H3/t28-/m0/s1 |
|---|
| InChIKey | HQDZVIHNLNDSHP-NDEPHWFRSA-N |
|---|
| XLogP | 5.41 |
|---|
| TPSA | 67.34 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 511.09 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one 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 (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one?
The IUPAC name of (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one (CID 66666295) is (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one.
What is the SMILES notation for (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one?
The canonical SMILES for (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one is CC(=O)[C@](c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1)(c1ccnc(C)c1)c1ccc(Cl)cc1C.
What is the InChIKey of (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one?
The InChIKey is HQDZVIHNLNDSHP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-19-17-26(29)9-10-27(19)28(21(3)32,25-11-14-30-20(2)18-25)24-7-5-22(6-8-24)23-12-15-31(16-13-23)35(4,33)34/h5-11,14,17-18,23H,12-13,15-16H2,1-4H3/t28-/m0/s1.
What are the key properties of (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one?
(1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one has a molecular weight of 511.09 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-one is sourced from PubChem (CID 66666295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).