About [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone
[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone (PubChem CID 69417057) has the molecular formula C32H28F3N3O2
and a molecular weight of 543.59 g/mol. Its IUPAC name is [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone |
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| PubChem CID | 69417057 |
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| Molecular Formula | C32H28F3N3O2 |
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| Molecular Weight | 543.59 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone |
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| SMILES | COc1cc(C(=O)N2CCN(CC#Cc3cccnc3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C32H28F3N3O2/c1-40-30-19-27(18-28(20-30)32(33,34)35)31(39)38-15-14-37(13-5-7-23-6-4-12-36-21-23)22-29(38)17-24-10-11-25-8-2-3-9-26(25)16-24/h2-4,6,8-12,16,18-21,29H,13-15,17,22H2,1H3/t29-/m1/s1 |
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| InChIKey | ANVPTIQJNZRZHV-GDLZYMKVSA-N |
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| XLogP | 5.68 |
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| TPSA | 45.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.59 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone?
The IUPAC name of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone (CID 69417057) is [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(CC#Cc3cccnc3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone?
The InChIKey is ANVPTIQJNZRZHV-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H28F3N3O2/c1-40-30-19-27(18-28(20-30)32(33,34)35)31(39)38-15-14-37(13-5-7-23-6-4-12-36-21-23)22-29(38)17-24-10-11-25-8-2-3-9-26(25)16-24/h2-4,6,8-12,16,18-21,29H,13-15,17,22H2,1H3/t29-/m1/s1.
What are the key properties of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone?
[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone has a molecular weight of 543.59 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69417057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).