About [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 148891659) has the molecular formula C21H21F3IN7O
and a molecular weight of 571.35 g/mol. Its IUPAC name is [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone |
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| PubChem CID | 148891659 |
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| Molecular Formula | C21H21F3IN7O |
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| Molecular Weight | 571.35 g/mol |
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| Exact Mass | 571.08 |
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| IUPAC Name | [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone |
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| SMILES | CC1CCCN(C(=O)c2cc(I)ccc2-n2nccn2)C1CNc1ncc(C(F)(F)F)cn1 |
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| InChI | InChI=1S/C21H21F3IN7O/c1-13-3-2-8-31(18(13)12-28-20-26-10-14(11-27-20)21(22,23)24)19(33)16-9-15(25)4-5-17(16)32-29-6-7-30-32/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,26,27,28) |
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| InChIKey | PFBBADRPVHVJCL-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 88.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.35 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 148891659) is [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is CC1CCCN(C(=O)c2cc(I)ccc2-n2nccn2)C1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is PFBBADRPVHVJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3IN7O/c1-13-3-2-8-31(18(13)12-28-20-26-10-14(11-27-20)21(22,23)24)19(33)16-9-15(25)4-5-17(16)32-29-6-7-30-32/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,26,27,28).
What are the key properties of [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 571.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 148891659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).