About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide (PubChem CID 15383064) has the molecular formula C40H48F3N5O3
and a molecular weight of 703.85 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide.
Molecular Properties
| Compound Name | N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide |
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| PubChem CID | 15383064 |
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| Molecular Formula | C40H48F3N5O3 |
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| Molecular Weight | 703.85 g/mol |
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| Exact Mass | 703.37 |
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| IUPAC Name | N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide |
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| SMILES | COc1ccccc1N1CCN(CCN(C(=O)CCCCCNCCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccccn2)CC1 |
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| InChI | InChI=1S/C40H48F3N5O3/c1-50-37-15-8-7-14-35(37)47-29-26-46(27-30-47)28-31-48(38-16-9-11-24-45-38)39(49)17-6-3-10-23-44-25-22-36(32-12-4-2-5-13-32)51-34-20-18-33(19-21-34)40(41,42)43/h2,4-5,7-9,11-16,18-21,24,36,44H,3,6,10,17,22-23,25-31H2,1H3 |
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| InChIKey | NZDWIWWLRWWWSM-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 70.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 703.85 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide (CID 15383064) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide is COc1ccccc1N1CCN(CCN(C(=O)CCCCCNCCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccccn2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide?
The InChIKey is NZDWIWWLRWWWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F3N5O3/c1-50-37-15-8-7-14-35(37)47-29-26-46(27-30-47)28-31-48(38-16-9-11-24-45-38)39(49)17-6-3-10-23-44-25-22-36(32-12-4-2-5-13-32)51-34-20-18-33(19-21-34)40(41,42)43/h2,4-5,7-9,11-16,18-21,24,36,44H,3,6,10,17,22-23,25-31H2,1H3.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide has a molecular weight of 703.85 g/mol, XLogP of 7.62, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide is sourced from PubChem (CID 15383064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).