About 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid
5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid (PubChem CID 68585673) has the molecular formula C28H33ClF3NO4S
and a molecular weight of 572.09 g/mol. Its IUPAC name is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid.
Molecular Properties
| Compound Name | 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid |
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| PubChem CID | 68585673 |
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| Molecular Formula | C28H33ClF3NO4S |
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| Molecular Weight | 572.09 g/mol |
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| Exact Mass | 571.18 |
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| IUPAC Name | 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid |
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| SMILES | C=CCC(CCC(CC)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O |
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| InChI | InChI=1S/C28H33ClF3NO4S/c1-6-14-27(24(34)35,33-25(36)37-26(3,4)5)15-13-18(7-2)22-12-11-21(17-23(22)29)38-20-10-8-9-19(16-20)28(30,31)32/h6,8-12,16-18H,1,7,13-15H2,2-5H3,(H,33,36)(H,34,35) |
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| InChIKey | ZGHDWCRONQSVBC-UHFFFAOYSA-N |
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| XLogP | 8.71 |
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| TPSA | 75.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.09 |
| LogP ≤ 5 | 8.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid?
The IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid (CID 68585673) is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid.
What is the SMILES notation for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid?
The canonical SMILES for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid is C=CCC(CCC(CC)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid?
The InChIKey is ZGHDWCRONQSVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3NO4S/c1-6-14-27(24(34)35,33-25(36)37-26(3,4)5)15-13-18(7-2)22-12-11-21(17-23(22)29)38-20-10-8-9-19(16-20)28(30,31)32/h6,8-12,16-18H,1,7,13-15H2,2-5H3,(H,33,36)(H,34,35).
What are the key properties of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid?
5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid has a molecular weight of 572.09 g/mol, XLogP of 8.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylheptanoic acid is sourced from PubChem (CID 68585673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).