About [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
[4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 87716634) has the molecular formula C24H16ClF6N5O
and a molecular weight of 539.87 g/mol. Its IUPAC name is [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone |
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| PubChem CID | 87716634 |
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| Molecular Formula | C24H16ClF6N5O |
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| Molecular Weight | 539.87 g/mol |
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| Exact Mass | 539.09 |
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| IUPAC Name | [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone |
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| SMILES | Cc1c(-c2nccc(N)c2C(=O)c2ccccc2Cl)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C24H16ClF6N5O/c1-12-20(21-19(18(32)6-7-33-21)22(37)16-4-2-3-5-17(16)25)34-35-36(12)11-13-8-14(23(26,27)28)10-15(9-13)24(29,30)31/h2-10H,11H2,1H3,(H2,32,33) |
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| InChIKey | CNFPBDPQWJCNKL-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 86.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 539.87 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 87716634) is [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is Cc1c(-c2nccc(N)c2C(=O)c2ccccc2Cl)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is CNFPBDPQWJCNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF6N5O/c1-12-20(21-19(18(32)6-7-33-21)22(37)16-4-2-3-5-17(16)25)34-35-36(12)11-13-8-14(23(26,27)28)10-15(9-13)24(29,30)31/h2-10H,11H2,1H3,(H2,32,33).
What are the key properties of [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
[4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 539.87 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 87716634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).