About [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone
[4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone (PubChem CID 59009436) has the molecular formula C19H18ClF5N4O
and a molecular weight of 448.82 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone.
Molecular Properties
| Compound Name | [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone |
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| PubChem CID | 59009436 |
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| Molecular Formula | C19H18ClF5N4O |
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| Molecular Weight | 448.82 g/mol |
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| Exact Mass | 448.11 |
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| IUPAC Name | [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone |
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| SMILES | N[C@H](Cc1cc(Cl)c(F)cc1F)C1CCN(C(=O)c2ccnc(C(F)(F)F)n2)CC1 |
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| InChI | InChI=1S/C19H18ClF5N4O/c20-12-7-11(13(21)9-14(12)22)8-15(26)10-2-5-29(6-3-10)17(30)16-1-4-27-18(28-16)19(23,24)25/h1,4,7,9-10,15H,2-3,5-6,8,26H2/t15-/m1/s1 |
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| InChIKey | WDJSLFYPNTUKNM-OAHLLOKOSA-N |
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| XLogP | 3.85 |
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| TPSA | 72.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.82 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone (CID 59009436) is [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone is N[C@H](Cc1cc(Cl)c(F)cc1F)C1CCN(C(=O)c2ccnc(C(F)(F)F)n2)CC1.
What is the InChIKey of [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone?
The InChIKey is WDJSLFYPNTUKNM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18ClF5N4O/c20-12-7-11(13(21)9-14(12)22)8-15(26)10-2-5-29(6-3-10)17(30)16-1-4-27-18(28-16)19(23,24)25/h1,4,7,9-10,15H,2-3,5-6,8,26H2/t15-/m1/s1.
What are the key properties of [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone?
[4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone has a molecular weight of 448.82 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2-(5-chloro-2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 59009436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).