About [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
[5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 11606178) has the molecular formula C27H25ClF3N5O
and a molecular weight of 527.98 g/mol. Its IUPAC name is [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol |
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| PubChem CID | 11606178 |
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| Molecular Formula | C27H25ClF3N5O |
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| Molecular Weight | 527.98 g/mol |
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| Exact Mass | 527.17 |
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| IUPAC Name | [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol |
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| SMILES | C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 |
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| InChI | InChI=1S/C27H25ClF3N5O/c1-17-15-35(25-22(28)13-18(16-37)14-32-25)11-12-36(17)26-33-23(19-5-3-2-4-6-19)24(34-26)20-7-9-21(10-8-20)27(29,30)31/h2-10,13-14,17,37H,11-12,15-16H2,1H3,(H,33,34)/t17-/m1/s1 |
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| InChIKey | NFMZQAXMFQBLNU-QGZVFWFLSA-N |
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| XLogP | 6.02 |
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| TPSA | 68.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.98 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol (CID 11606178) is [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol is C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is NFMZQAXMFQBLNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25ClF3N5O/c1-17-15-35(25-22(28)13-18(16-37)14-32-25)11-12-36(17)26-33-23(19-5-3-2-4-6-19)24(34-26)20-7-9-21(10-8-20)27(29,30)31/h2-10,13-14,17,37H,11-12,15-16H2,1H3,(H,33,34)/t17-/m1/s1.
What are the key properties of [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 527.98 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 11606178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).