About [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen
[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen (PubChem CID 156874363) has the molecular formula C16H19ClF5N3O
and a molecular weight of 399.79 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen.
Molecular Properties
| Compound Name | [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen |
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| PubChem CID | 156874363 |
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| Molecular Formula | C16H19ClF5N3O |
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| Molecular Weight | 399.79 g/mol |
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| Exact Mass | 399.11 |
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| IUPAC Name | [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen |
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| SMILES | O=C(c1cc(Cl)ncc1C(F)(F)F)N1CCC(N2CCC(F)(F)C2)CC1.[H][H] |
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| InChI | InChI=1S/C16H17ClF5N3O.H2/c17-13-7-11(12(8-23-13)16(20,21)22)14(26)24-4-1-10(2-5-24)25-6-3-15(18,19)9-25;/h7-8,10H,1-6,9H2;1H |
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| InChIKey | KFBBPPQBCLFWRN-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 36.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 26 |
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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 | 399.79 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen?
The IUPAC name of [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen (CID 156874363) is [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen.
What is the SMILES notation for [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen?
The canonical SMILES for [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen is O=C(c1cc(Cl)ncc1C(F)(F)F)N1CCC(N2CCC(F)(F)C2)CC1.[H][H].
What is the InChIKey of [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen?
The InChIKey is KFBBPPQBCLFWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF5N3O.H2/c17-13-7-11(12(8-23-13)16(20,21)22)14(26)24-4-1-10(2-5-24)25-6-3-15(18,19)9-25;/h7-8,10H,1-6,9H2;1H.
What are the key properties of [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen?
[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen has a molecular weight of 399.79 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 156874363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).