About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (PubChem CID 50923152) has the molecular formula C26H29ClF5N3O2
and a molecular weight of 545.98 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.
Molecular Properties
| Compound Name | [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride |
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| PubChem CID | 50923152 |
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| Molecular Formula | C26H29ClF5N3O2 |
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| Molecular Weight | 545.98 g/mol |
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| Exact Mass | 545.19 |
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| IUPAC Name | [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride |
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| SMILES | CCCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl |
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| InChI | InChI=1S/C26H28F5N3O2.ClH/c1-2-3-10-34-15-19(23-22(36-26(29,30)31)7-6-21(28)24(23)34)25(35)33-11-8-17(9-12-33)18-13-16(14-32)4-5-20(18)27;/h4-7,13,15,17H,2-3,8-12,14,32H2,1H3;1H |
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| InChIKey | WTSATHXMDDBIHP-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 60.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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 | 545.98 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride (CID 50923152) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is CCCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.Cl.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
The InChIKey is WTSATHXMDDBIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N3O2.ClH/c1-2-3-10-34-15-19(23-22(36-26(29,30)31)7-6-21(28)24(23)34)25(35)33-11-8-17(9-12-33)18-13-16(14-32)4-5-20(18)27;/h4-7,13,15,17H,2-3,8-12,14,32H2,1H3;1H.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride has a molecular weight of 545.98 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-butyl-7-fluoro-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 50923152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).