About 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide
4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide (PubChem CID 69491905) has the molecular formula C22H21ClF3N5O5S3
and a molecular weight of 624.09 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide.
Molecular Properties
| Compound Name | 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide |
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| PubChem CID | 69491905 |
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| Molecular Formula | C22H21ClF3N5O5S3 |
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| Molecular Weight | 624.09 g/mol |
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| Exact Mass | 623.03 |
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| IUPAC Name | 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide |
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| SMILES | O=C(NS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCC(Nc3nccc(C(F)(F)F)n3)CC2)s1)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C22H21ClF3N5O5S3/c23-15-3-1-14(2-4-15)20(32)30-38(33,34)13-17-5-6-19(37-17)39(35,36)31-11-8-16(9-12-31)28-21-27-10-7-18(29-21)22(24,25)26/h1-7,10,16H,8-9,11-13H2,(H,30,32)(H,27,28,29) |
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| InChIKey | SVMKAOWXJVDADW-UHFFFAOYSA-N |
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| XLogP | 3.74 |
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| TPSA | 138.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 624.09 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide (CID 69491905) is 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide is O=C(NS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCC(Nc3nccc(C(F)(F)F)n3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide?
The InChIKey is SVMKAOWXJVDADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O5S3/c23-15-3-1-14(2-4-15)20(32)30-38(33,34)13-17-5-6-19(37-17)39(35,36)31-11-8-16(9-12-31)28-21-27-10-7-18(29-21)22(24,25)26/h1-7,10,16H,8-9,11-13H2,(H,30,32)(H,27,28,29).
What are the key properties of 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide?
4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide has a molecular weight of 624.09 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylsulfonyl]benzamide is sourced from PubChem (CID 69491905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).