About [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
[1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 143020703) has the molecular formula C27H33ClF3N3O5S
and a molecular weight of 604.09 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.
Molecular Properties
| Compound Name | [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate |
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| PubChem CID | 143020703 |
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| Molecular Formula | C27H33ClF3N3O5S |
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| Molecular Weight | 604.09 g/mol |
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| Exact Mass | 603.18 |
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| IUPAC Name | [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate |
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| SMILES | O=C(OCC1CCCC(c2cccc(C(F)(F)F)c2)N1COS(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1 |
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| InChI | InChI=1S/C27H33ClF3N3O5S/c28-22-7-9-24(10-8-22)40(37)39-19-34-23(18-38-26(36)33-13-11-32(12-14-33)15-16-35)5-2-6-25(34)20-3-1-4-21(17-20)27(29,30)31/h1,3-4,7-10,17,23,25,35H,2,5-6,11-16,18-19H2 |
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| InChIKey | UEAQFKNWUYRYNI-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 82.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 604.09 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 143020703) is [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is O=C(OCC1CCCC(c2cccc(C(F)(F)F)c2)N1COS(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1.
What is the InChIKey of [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is UEAQFKNWUYRYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N3O5S/c28-22-7-9-24(10-8-22)40(37)39-19-34-23(18-38-26(36)33-13-11-32(12-14-33)15-16-35)5-2-6-25(34)20-3-1-4-21(17-20)27(29,30)31/h1,3-4,7-10,17,23,25,35H,2,5-6,11-16,18-19H2.
What are the key properties of [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
[1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 604.09 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 143020703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).