About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 59644539) has the molecular formula C29H17ClF6N4O
and a molecular weight of 586.92 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone |
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| PubChem CID | 59644539 |
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| Molecular Formula | C29H17ClF6N4O |
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| Molecular Weight | 586.92 g/mol |
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| Exact Mass | 586.10 |
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| IUPAC Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone |
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| SMILES | O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1 |
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| InChI | InChI=1S/C29H17ClF6N4O/c30-23-11-5-4-9-21(23)27(41)22-10-6-12-37-24(22)25-26(18-7-2-1-3-8-18)40(39-38-25)16-17-13-19(28(31,32)33)15-20(14-17)29(34,35)36/h1-15H,16H2 |
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| InChIKey | ARPUKHPOSDVEDR-UHFFFAOYSA-N |
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| XLogP | 7.98 |
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| TPSA | 60.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 |
|---|
| MW ≤ 500 | 586.92 |
| LogP ≤ 5 | 7.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 59644539) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is ARPUKHPOSDVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF6N4O/c30-23-11-5-4-9-21(23)27(41)22-10-6-12-37-24(22)25-26(18-7-2-1-3-8-18)40(39-38-25)16-17-13-19(28(31,32)33)15-20(14-17)29(34,35)36/h1-15H,16H2.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 586.92 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 59644539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).