About ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine
ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine (PubChem CID 143317707) has the molecular formula C26H37F3N6O
and a molecular weight of 506.62 g/mol. Its IUPAC name is ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine.
Molecular Properties
| Compound Name | ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine |
|---|
| PubChem CID | 143317707 |
|---|
| Molecular Formula | C26H37F3N6O |
|---|
| Molecular Weight | 506.62 g/mol |
|---|
| Exact Mass | 506.30 |
|---|
| IUPAC Name | ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine |
|---|
| SMILES | CC.CC.COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C)C[C@H]1c1ccccc1 |
|---|
| InChI | InChI=1S/C22H25F3N6O.2C2H6/c1-30-11-10-19(18(14-30)15-6-4-3-5-7-15)26-13-16-12-17(8-9-20(16)32-2)31-21(22(23,24)25)27-28-29-31;2*1-2/h3-9,12,18-19,26H,10-11,13-14H2,1-2H3;2*1-2H3/t18-,19-;;/m0../s1 |
|---|
| InChIKey | MHEFFRKFHQTQDY-JYRWABTFSA-N |
|---|
| XLogP | 5.32 |
|---|
| TPSA | 68.10 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 506.62 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine 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 ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine?
The IUPAC name of ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine (CID 143317707) is ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine.
What is the SMILES notation for ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine?
The canonical SMILES for ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine is CC.CC.COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C)C[C@H]1c1ccccc1.
What is the InChIKey of ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine?
The InChIKey is MHEFFRKFHQTQDY-JYRWABTFSA-N. The full InChI is InChI=1S/C22H25F3N6O.2C2H6/c1-30-11-10-19(18(14-30)15-6-4-3-5-7-15)26-13-16-12-17(8-9-20(16)32-2)31-21(22(23,24)25)27-28-29-31;2*1-2/h3-9,12,18-19,26H,10-11,13-14H2,1-2H3;2*1-2H3/t18-,19-;;/m0../s1.
What are the key properties of ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine?
ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine has a molecular weight of 506.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine is sourced from PubChem (CID 143317707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).