About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 10218808) has the molecular formula C29H16F9N5O
and a molecular weight of 621.46 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone |
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| PubChem CID | 10218808 |
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| Molecular Formula | C29H16F9N5O |
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| Molecular Weight | 621.46 g/mol |
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| Exact Mass | 621.12 |
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| IUPAC Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone |
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| SMILES | O=C(c1ccccc1C(F)(F)F)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1 |
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| InChI | InChI=1S/C29H16F9N5O/c30-27(31,32)18-12-16(13-19(14-18)28(33,34)35)15-43-25(17-7-10-39-11-8-17)24(41-42-43)23-21(5-3-9-40-23)26(44)20-4-1-2-6-22(20)29(36,37)38/h1-14H,15H2 |
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| InChIKey | TUUOIQSGBHLSKF-UHFFFAOYSA-N |
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| XLogP | 7.74 |
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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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 621.46 |
| LogP ≤ 5 | 7.74 |
| 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-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone (CID 10218808) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)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-(trifluoromethyl)phenyl]methanone?
The InChIKey is TUUOIQSGBHLSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F9N5O/c30-27(31,32)18-12-16(13-19(14-18)28(33,34)35)15-43-25(17-7-10-39-11-8-17)24(41-42-43)23-21(5-3-9-40-23)26(44)20-4-1-2-6-22(20)29(36,37)38/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-(trifluoromethyl)phenyl]methanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 621.46 g/mol, XLogP of 7.74, 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-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10218808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).