About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 58673129) has the molecular formula C27H20ClF6N5O
and a molecular weight of 579.93 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone |
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| PubChem CID | 58673129 |
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| Molecular Formula | C27H20ClF6N5O |
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| Molecular Weight | 579.93 g/mol |
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| Exact Mass | 579.13 |
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| IUPAC Name | [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone |
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| SMILES | O=C(c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1)N1CCCC1c1ccccc1Cl |
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| InChI | InChI=1S/C27H20ClF6N5O/c28-21-5-2-1-4-20(21)22-6-3-11-38(22)25(40)23-24(17-7-9-35-10-8-17)39(37-36-23)15-16-12-18(26(29,30)31)14-19(13-16)27(32,33)34/h1-2,4-5,7-10,12-14,22H,3,6,11,15H2 |
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| InChIKey | KNDAUOAGOZPOFT-UHFFFAOYSA-N |
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| XLogP | 7.06 |
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| TPSA | 63.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.93 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone (CID 58673129) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone is O=C(c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1)N1CCCC1c1ccccc1Cl.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is KNDAUOAGOZPOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF6N5O/c28-21-5-2-1-4-20(21)22-6-3-11-38(22)25(40)23-24(17-7-9-35-10-8-17)39(37-36-23)15-16-12-18(26(29,30)31)14-19(13-16)27(32,33)34/h1-2,4-5,7-10,12-14,22H,3,6,11,15H2.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 579.93 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58673129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).