About tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate (PubChem CID 18715652) has the molecular formula C28H35Cl2F3N2O2
and a molecular weight of 559.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate |
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| PubChem CID | 18715652 |
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| Molecular Formula | C28H35Cl2F3N2O2 |
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| Molecular Weight | 559.50 g/mol |
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| Exact Mass | 558.20 |
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| IUPAC Name | tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate |
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| SMILES | CN(C[C@@H](CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C28H35Cl2F3N2O2/c1-27(2,3)37-26(36)34(4)18-21(20-9-10-24(29)25(30)17-20)13-16-35-14-11-19(12-15-35)22-7-5-6-8-23(22)28(31,32)33/h5-10,17,19,21H,11-16,18H2,1-4H3/t21-/m1/s1 |
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| InChIKey | GLOCVHVKRQMOBN-OAQYLSRUSA-N |
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| XLogP | 8.23 |
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| TPSA | 32.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.50 |
| LogP ≤ 5 | 8.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate (CID 18715652) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate is CN(C[C@@H](CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate?
The InChIKey is GLOCVHVKRQMOBN-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H35Cl2F3N2O2/c1-27(2,3)37-26(36)34(4)18-21(20-9-10-24(29)25(30)17-20)13-16-35-14-11-19(12-15-35)22-7-5-6-8-23(22)28(31,32)33/h5-10,17,19,21H,11-16,18H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate?
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate has a molecular weight of 559.50 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate is sourced from PubChem (CID 18715652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).