About (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
(2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 68585689) has the molecular formula C28H34ClF3N2O2S
and a molecular weight of 555.11 g/mol. Its IUPAC name is (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine.
Molecular Properties
| Compound Name | (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine |
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| PubChem CID | 68585689 |
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| Molecular Formula | C28H34ClF3N2O2S |
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| Molecular Weight | 555.11 g/mol |
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| Exact Mass | 554.20 |
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| IUPAC Name | (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine |
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| SMILES | CCOC1=NC(C)(C[C@@H](C)c2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C |
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| InChI | InChI=1S/C28H34ClF3N2O2S/c1-7-35-25-24(17(3)4)33-26(36-8-2)27(6,34-25)16-18(5)22-13-12-21(15-23(22)29)37-20-11-9-10-19(14-20)28(30,31)32/h9-15,17-18,24H,7-8,16H2,1-6H3/t18-,24+,27?/m1/s1 |
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| InChIKey | XLYAEGXRMGXYMS-DEQXOLDVSA-N |
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| XLogP | 8.67 |
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| TPSA | 43.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.11 |
| LogP ≤ 5 | 8.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The IUPAC name of (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (CID 68585689) is (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine.
What is the SMILES notation for (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The canonical SMILES for (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=NC(C)(C[C@@H](C)c2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is XLYAEGXRMGXYMS-DEQXOLDVSA-N. The full InChI is InChI=1S/C28H34ClF3N2O2S/c1-7-35-25-24(17(3)4)33-26(36-8-2)27(6,34-25)16-18(5)22-13-12-21(15-23(22)29)37-20-11-9-10-19(14-20)28(30,31)32/h9-15,17-18,24H,7-8,16H2,1-6H3/t18-,24+,27?/m1/s1.
What are the key properties of (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine has a molecular weight of 555.11 g/mol, XLogP of 8.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 68585689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).