About (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol
(1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol (PubChem CID 170378280) has the molecular formula C23H21ClF3NO2
and a molecular weight of 435.87 g/mol. Its IUPAC name is (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol.
Molecular Properties
| Compound Name | (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol |
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| PubChem CID | 170378280 |
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| Molecular Formula | C23H21ClF3NO2 |
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| Molecular Weight | 435.87 g/mol |
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| Exact Mass | 435.12 |
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| IUPAC Name | (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol |
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| SMILES | CC[C@@](O)(c1ccccc1)c1cc(C(C)(C)O)c(F)c(-c2cc(Cl)c(F)cc2F)n1 |
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| InChI | InChI=1S/C23H21ClF3NO2/c1-4-23(30,13-8-6-5-7-9-13)19-11-15(22(2,3)29)20(27)21(28-19)14-10-16(24)18(26)12-17(14)25/h5-12,29-30H,4H2,1-3H3/t23-/m1/s1 |
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| InChIKey | MBFGJQMIKNWQQK-HSZRJFAPSA-N |
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| XLogP | 5.69 |
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| TPSA | 53.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 435.87 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol?
The IUPAC name of (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol (CID 170378280) is (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol?
The canonical SMILES for (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol is CC[C@@](O)(c1ccccc1)c1cc(C(C)(C)O)c(F)c(-c2cc(Cl)c(F)cc2F)n1.
What is the InChIKey of (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol?
The InChIKey is MBFGJQMIKNWQQK-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21ClF3NO2/c1-4-23(30,13-8-6-5-7-9-13)19-11-15(22(2,3)29)20(27)21(28-19)14-10-16(24)18(26)12-17(14)25/h5-12,29-30H,4H2,1-3H3/t23-/m1/s1.
What are the key properties of (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol?
(1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol has a molecular weight of 435.87 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-phenylpropan-1-ol is sourced from PubChem (CID 170378280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).