About 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one (PubChem CID 159371985) has the molecular formula C24H23F4N3O3S
and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one.
Molecular Properties
| Compound Name | 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one |
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| PubChem CID | 159371985 |
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| Molecular Formula | C24H23F4N3O3S |
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| Molecular Weight | 509.53 g/mol |
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| Exact Mass | 509.14 |
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| IUPAC Name | 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one |
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| SMILES | Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C24H23F4N3O3S/c1-15-16(14-31(30-15)18-8-12-23(29-13-18)24(26,27)28)5-11-21(32)20-3-2-4-22(20)35(33,34)19-9-6-17(25)7-10-19/h6-10,12-14,20,22H,2-5,11H2,1H3/t20-,22-/m0/s1 |
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| InChIKey | LJVZRYBENHYWIW-UNMCSNQZSA-N |
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| XLogP | 4.88 |
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| TPSA | 81.92 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.53 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one (CID 159371985) is 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one is Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?
The InChIKey is LJVZRYBENHYWIW-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H23F4N3O3S/c1-15-16(14-31(30-15)18-8-12-23(29-13-18)24(26,27)28)5-11-21(32)20-3-2-4-22(20)35(33,34)19-9-6-17(25)7-10-19/h6-10,12-14,20,22H,2-5,11H2,1H3/t20-,22-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?
1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one has a molecular weight of 509.53 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 159371985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).