About [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone
[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone (PubChem CID 176730429) has the molecular formula C28H21F6N3O3S2
and a molecular weight of 625.62 g/mol. Its IUPAC name is [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone |
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| PubChem CID | 176730429 |
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| Molecular Formula | C28H21F6N3O3S2 |
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| Molecular Weight | 625.62 g/mol |
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| Exact Mass | 625.09 |
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| IUPAC Name | [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone |
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| SMILES | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N3CC(SC(F)(F)F)(C(=O)c4ccccc4)C3)cc2)cc1 |
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| InChI | InChI=1S/C28H21F6N3O3S2/c1-18-7-9-19(10-8-18)23-15-24(27(29,30)31)35-37(23)21-11-13-22(14-12-21)42(39,40)36-16-26(17-36,41-28(32,33)34)25(38)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3 |
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| InChIKey | UNYFGTVWHYZVFY-UHFFFAOYSA-N |
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| XLogP | 6.75 |
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| TPSA | 72.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 625.62 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone?
The IUPAC name of [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone (CID 176730429) is [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone?
The canonical SMILES for [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N3CC(SC(F)(F)F)(C(=O)c4ccccc4)C3)cc2)cc1.
What is the InChIKey of [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone?
The InChIKey is UNYFGTVWHYZVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O3S2/c1-18-7-9-19(10-8-18)23-15-24(27(29,30)31)35-37(23)21-11-13-22(14-12-21)42(39,40)36-16-26(17-36,41-28(32,33)34)25(38)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3.
What are the key properties of [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone?
[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone has a molecular weight of 625.62 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone is sourced from PubChem (CID 176730429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).