About 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 57331215) has the molecular formula C26H27F3N6O3
and a molecular weight of 528.54 g/mol. Its IUPAC name is 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
Molecular Properties
| Compound Name | 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one |
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| PubChem CID | 57331215 |
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| Molecular Formula | C26H27F3N6O3 |
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| Molecular Weight | 528.54 g/mol |
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| Exact Mass | 528.21 |
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| IUPAC Name | 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one |
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| SMILES | CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C(C(F)(F)F)C3)ccc2C(=O)O1 |
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| InChI | InChI=1S/C26H27F3N6O3/c1-17-12-20-13-19(4-7-22(20)25(37)38-17)8-9-33-10-11-34(23(15-33)26(27,28)29)24(36)14-18-2-5-21(6-3-18)35-16-30-31-32-35/h2-7,13,16-17,23H,8-12,14-15H2,1H3 |
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| InChIKey | RQMGKJDCZHQTQV-UHFFFAOYSA-N |
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| XLogP | 2.62 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.54 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 57331215) is 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C(C(F)(F)F)C3)ccc2C(=O)O1.
What is the InChIKey of 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is RQMGKJDCZHQTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-17-12-20-13-19(4-7-22(20)25(37)38-17)8-9-33-10-11-34(23(15-33)26(27,28)29)24(36)14-18-2-5-21(6-3-18)35-16-30-31-32-35/h2-7,13,16-17,23H,8-12,14-15H2,1H3.
What are the key properties of 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 528.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-(trifluoromethyl)piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 57331215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).