About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine (PubChem CID 22293476) has the molecular formula C33H35F7N2
and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine.
Molecular Properties
| Compound Name | 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine |
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| PubChem CID | 22293476 |
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| Molecular Formula | C33H35F7N2 |
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| Molecular Weight | 592.64 g/mol |
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| Exact Mass | 592.27 |
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| IUPAC Name | 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine |
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| SMILES | Fc1ccc(C2CCN(C3CCC(CNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1 |
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| InChI | InChI=1S/C33H35F7N2/c34-29-8-6-24(7-9-29)25-12-16-42(17-13-25)30-10-14-31(15-11-30,26-4-2-1-3-5-26)22-41-21-23-18-27(32(35,36)37)20-28(19-23)33(38,39)40/h1-9,18-20,25,30,41H,10-17,21-22H2 |
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| InChIKey | OEIBCTIWBPBZIV-UHFFFAOYSA-N |
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| XLogP | 8.71 |
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| TPSA | 15.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.64 |
| LogP ≤ 5 | 8.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine (CID 22293476) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine is Fc1ccc(C2CCN(C3CCC(CNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine?
The InChIKey is OEIBCTIWBPBZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F7N2/c34-29-8-6-24(7-9-29)25-12-16-42(17-13-25)30-10-14-31(15-11-30,26-4-2-1-3-5-26)22-41-21-23-18-27(32(35,36)37)20-28(19-23)33(38,39)40/h1-9,18-20,25,30,41H,10-17,21-22H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine has a molecular weight of 592.64 g/mol, XLogP of 8.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]methanamine is sourced from PubChem (CID 22293476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).