About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 87716231) has the molecular formula C27H15ClF6N6O
and a molecular weight of 588.90 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone |
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| PubChem CID | 87716231 |
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| Molecular Formula | C27H15ClF6N6O |
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| Molecular Weight | 588.90 g/mol |
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| Exact Mass | 588.09 |
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| IUPAC Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-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-c1cncnc1 |
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| InChI | InChI=1S/C27H15ClF6N6O/c28-21-6-2-1-4-19(21)25(41)20-5-3-7-37-22(20)23-24(16-11-35-14-36-12-16)40(39-38-23)13-15-8-17(26(29,30)31)10-18(9-15)27(32,33)34/h1-12,14H,13H2 |
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| InChIKey | VDUITBKHLRFAPM-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 86.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 588.90 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 87716231) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-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-c1cncnc1.
What is the InChIKey of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is VDUITBKHLRFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClF6N6O/c28-21-6-2-1-4-19(21)25(41)20-5-3-7-37-22(20)23-24(16-11-35-14-36-12-16)40(39-38-23)13-15-8-17(26(29,30)31)10-18(9-15)27(32,33)34/h1-12,14H,13H2.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 588.90 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 87716231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).