About [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 25185627) has the molecular formula C32H31F4N5O3S
and a molecular weight of 641.69 g/mol. Its IUPAC name is [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone |
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| PubChem CID | 25185627 |
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| Molecular Formula | C32H31F4N5O3S |
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| Molecular Weight | 641.69 g/mol |
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| Exact Mass | 641.21 |
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| IUPAC Name | [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone |
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| SMILES | Cc1cc(F)ccc1N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C32H31F4N5O3S/c1-22-20-24(33)11-12-27(22)41-19-18-40(45(43,44)29-10-4-7-23-6-2-3-8-25(23)29)21-28(41)31(42)39-16-14-38(15-17-39)30-26(32(34,35)36)9-5-13-37-30/h2-13,20,28H,14-19,21H2,1H3 |
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| InChIKey | WSDUHUZKNAOPGT-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 77.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 641.69 |
| LogP ≤ 5 | 4.93 |
| 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-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 25185627) is [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1cc(F)ccc1N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is WSDUHUZKNAOPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O3S/c1-22-20-24(33)11-12-27(22)41-19-18-40(45(43,44)29-10-4-7-23-6-2-3-8-25(23)29)21-28(41)31(42)39-16-14-38(15-17-39)30-26(32(34,35)36)9-5-13-37-30/h2-13,20,28H,14-19,21H2,1H3.
What are the key properties of [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 641.69 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25185627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).