About 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole (PubChem CID 11548794) has the molecular formula C27H32F5N5O2S
and a molecular weight of 585.64 g/mol. Its IUPAC name is 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole.
Molecular Properties
| Compound Name | 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole |
|---|
| PubChem CID | 11548794 |
|---|
| Molecular Formula | C27H32F5N5O2S |
|---|
| Molecular Weight | 585.64 g/mol |
|---|
| Exact Mass | 585.22 |
|---|
| IUPAC Name | 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole |
|---|
| SMILES | CS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c2cc(F)cc(F)c2)CC1 |
|---|
| InChI | InChI=1S/C27H32F5N5O2S/c1-40(38,39)36-12-4-18(5-13-36)24(19-14-21(28)17-22(29)15-19)8-11-35-9-6-23(7-10-35)37-26-3-2-20(27(30,31)32)16-25(26)33-34-37/h2-3,14-18,23-24H,4-13H2,1H3/t24-/m1/s1 |
|---|
| InChIKey | BTVNCHJOURSGEG-XMMPIXPASA-N |
|---|
| XLogP | 5.21 |
|---|
| TPSA | 71.33 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 585.64 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole 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 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The IUPAC name of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole (CID 11548794) is 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The canonical SMILES for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole is CS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The InChIKey is BTVNCHJOURSGEG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32F5N5O2S/c1-40(38,39)36-12-4-18(5-13-36)24(19-14-21(28)17-22(29)15-19)8-11-35-9-6-23(7-10-35)37-26-3-2-20(27(30,31)32)16-25(26)33-34-37/h2-3,14-18,23-24H,4-13H2,1H3/t24-/m1/s1.
What are the key properties of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole has a molecular weight of 585.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 11548794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).