About [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride (PubChem CID 139346574) has the molecular formula C25H31ClF3N5OS
and a molecular weight of 542.07 g/mol. Its IUPAC name is [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride.
Molecular Properties
| Compound Name | [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride |
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| PubChem CID | 139346574 |
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| Molecular Formula | C25H31ClF3N5OS |
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| Molecular Weight | 542.07 g/mol |
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| Exact Mass | 541.19 |
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| IUPAC Name | [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride |
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| SMILES | Cl.NCCN1CCC(Nc2cc(C(F)(F)F)cc3c2Nc2ccc(C(=O)N4CCCC4)cc2S3)CC1 |
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| InChI | InChI=1S/C25H30F3N5OS.ClH/c26-25(27,28)17-14-20(30-18-5-10-32(11-6-18)12-7-29)23-22(15-17)35-21-13-16(3-4-19(21)31-23)24(34)33-8-1-2-9-33;/h3-4,13-15,18,30-31H,1-2,5-12,29H2;1H |
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| InChIKey | VFXAZJICUQXGSI-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 73.63 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.07 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The IUPAC name of [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride (CID 139346574) is [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride is Cl.NCCN1CCC(Nc2cc(C(F)(F)F)cc3c2Nc2ccc(C(=O)N4CCCC4)cc2S3)CC1.
What is the InChIKey of [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The InChIKey is VFXAZJICUQXGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5OS.ClH/c26-25(27,28)17-14-20(30-18-5-10-32(11-6-18)12-7-29)23-22(15-17)35-21-13-16(3-4-19(21)31-23)24(34)33-8-1-2-9-33;/h3-4,13-15,18,30-31H,1-2,5-12,29H2;1H.
What are the key properties of [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
[9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride has a molecular weight of 542.07 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[1-(2-aminoethyl)piperidin-4-yl]amino]-7-(trifluoromethyl)-10H-phenothiazin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 139346574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).