About [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
[2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 70685518) has the molecular formula C24H29F4N3O4S
and a molecular weight of 531.57 g/mol. Its IUPAC name is [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone |
|---|
| PubChem CID | 70685518 |
|---|
| Molecular Formula | C24H29F4N3O4S |
|---|
| Molecular Weight | 531.57 g/mol |
|---|
| Exact Mass | 531.18 |
|---|
| IUPAC Name | [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone |
|---|
| SMILES | C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C |
|---|
| InChI | InChI=1S/C24H29F4N3O4S/c1-15(23(2,3)4)35-20-7-6-17(36(5,33)34)13-18(20)22(32)31-10-8-30(9-11-31)21-19(25)12-16(14-29-21)24(26,27)28/h6-7,12-15H,8-11H2,1-5H3/t15-/m1/s1 |
|---|
| InChIKey | QENXTKAMWKICNF-OAHLLOKOSA-N |
|---|
| XLogP | 4.42 |
|---|
| TPSA | 79.81 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 531.57 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone 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-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 70685518) is [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C.
What is the InChIKey of [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is QENXTKAMWKICNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29F4N3O4S/c1-15(23(2,3)4)35-20-7-6-17(36(5,33)34)13-18(20)22(32)31-10-8-30(9-11-31)21-19(25)12-16(14-29-21)24(26,27)28/h6-7,12-15H,8-11H2,1-5H3/t15-/m1/s1.
What are the key properties of [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 531.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 70685518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).