About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 166130383) has the molecular formula C23H21ClF3N7O3
and a molecular weight of 535.91 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate |
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| PubChem CID | 166130383 |
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| Molecular Formula | C23H21ClF3N7O3 |
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| Molecular Weight | 535.91 g/mol |
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| Exact Mass | 535.13 |
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| IUPAC Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate |
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| SMILES | C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C(F)(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl |
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| InChI | InChI=1S/C23H21ClF3N7O3/c1-12(14-4-3-7-28-17(14)24)37-20(36)30-18-16(32-33-34(18)2)15-6-5-13(8-29-15)19(35)31-22-9-21(10-22,11-22)23(25,26)27/h3-8,12H,9-11H2,1-2H3,(H,30,36)(H,31,35)/t12-,21?,22?/m1/s1 |
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| InChIKey | KQRKSIZQLJIEMB-GGAAWOOHSA-N |
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| XLogP | 4.45 |
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| TPSA | 123.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.91 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate (CID 166130383) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C(F)(F)F)(C3)C4)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is KQRKSIZQLJIEMB-GGAAWOOHSA-N. The full InChI is InChI=1S/C23H21ClF3N7O3/c1-12(14-4-3-7-28-17(14)24)37-20(36)30-18-16(32-33-34(18)2)15-6-5-13(8-29-15)19(35)31-22-9-21(10-22,11-22)23(25,26)27/h3-8,12H,9-11H2,1-2H3,(H,30,36)(H,31,35)/t12-,21?,22?/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 535.91 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 166130383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).