About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone (PubChem CID 10218519) has the molecular formula C28H16F7N5O
and a molecular weight of 571.46 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone.
Molecular Properties
| Compound Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone |
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| PubChem CID | 10218519 |
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| Molecular Formula | C28H16F7N5O |
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| Molecular Weight | 571.46 g/mol |
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| Exact Mass | 571.12 |
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| IUPAC Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone |
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| SMILES | O=C(c1ccccc1F)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1 |
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| InChI | InChI=1S/C28H16F7N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2 |
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| InChIKey | WQEHSGBEFASOHS-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 73.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.46 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone (CID 10218519) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1.
What is the InChIKey of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone?
The InChIKey is WQEHSGBEFASOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F7N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone has a molecular weight of 571.46 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 10218519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).