About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol (PubChem CID 87985087) has the molecular formula C28H18ClF6N5O
and a molecular weight of 589.93 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol.
Molecular Properties
| Compound Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol |
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| PubChem CID | 87985087 |
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| Molecular Formula | C28H18ClF6N5O |
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| Molecular Weight | 589.93 g/mol |
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| Exact Mass | 589.11 |
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| IUPAC Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol |
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| SMILES | OC(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1 |
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| InChI | InChI=1S/C28H18ClF6N5O/c29-22-8-2-1-6-20(22)26(41)21-7-4-10-37-23(21)24-25(17-5-3-9-36-14-17)40(39-38-24)15-16-11-18(27(30,31)32)13-19(12-16)28(33,34)35/h1-14,26,41H,15H2 |
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| InChIKey | SWBWHJFIROMQCQ-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 76.72 Ų |
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| H-Bond Donors | 1 |
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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 | 589.93 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 1 |
| 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-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol (CID 87985087) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol is OC(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1.
What is the InChIKey of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol?
The InChIKey is SWBWHJFIROMQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF6N5O/c29-22-8-2-1-6-20(22)26(41)21-7-4-10-37-23(21)24-25(17-5-3-9-36-14-17)40(39-38-24)15-16-11-18(27(30,31)32)13-19(12-16)28(33,34)35/h1-14,26,41H,15H2.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol has a molecular weight of 589.93 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 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-3-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol is sourced from PubChem (CID 87985087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).