About 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (PubChem CID 118515087) has the molecular formula C26H23F3IN5O2S
and a molecular weight of 653.47 g/mol. Its IUPAC name is 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide |
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| PubChem CID | 118515087 |
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| Molecular Formula | C26H23F3IN5O2S |
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| Molecular Weight | 653.47 g/mol |
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| Exact Mass | 653.06 |
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| IUPAC Name | 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide |
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| SMILES | C#CCN1CCN(c2ncc(Sc3ccc(C(N)=O)c(C(F)(F)F)c3)c(OCc3cccc(I)c3)n2)CC1 |
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| InChI | InChI=1S/C26H23F3IN5O2S/c1-2-8-34-9-11-35(12-10-34)25-32-15-22(24(33-25)37-16-17-4-3-5-18(30)13-17)38-19-6-7-20(23(31)36)21(14-19)26(27,28)29/h1,3-7,13-15H,8-12,16H2,(H2,31,36) |
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| InChIKey | GWAHOWXREZRSSB-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 84.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 653.47 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (CID 118515087) is 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is C#CCN1CCN(c2ncc(Sc3ccc(C(N)=O)c(C(F)(F)F)c3)c(OCc3cccc(I)c3)n2)CC1.
What is the InChIKey of 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The InChIKey is GWAHOWXREZRSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3IN5O2S/c1-2-8-34-9-11-35(12-10-34)25-32-15-22(24(33-25)37-16-17-4-3-5-18(30)13-17)38-19-6-7-20(23(31)36)21(14-19)26(27,28)29/h1,3-7,13-15H,8-12,16H2,(H2,31,36).
What are the key properties of 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide has a molecular weight of 653.47 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118515087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).