About N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide (PubChem CID 23575322) has the molecular formula C29H21F3N6O2
and a molecular weight of 542.52 g/mol. Its IUPAC name is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide.
Molecular Properties
| Compound Name | N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide |
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| PubChem CID | 23575322 |
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| Molecular Formula | C29H21F3N6O2 |
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| Molecular Weight | 542.52 g/mol |
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| Exact Mass | 542.17 |
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| IUPAC Name | N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide |
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| SMILES | N#Cc1ccc(Cn2cnnc2CN(Cc2ccccc2OC(F)(F)F)C(=O)c2ccc3ccccc3n2)cc1 |
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| InChI | InChI=1S/C29H21F3N6O2/c30-29(31,32)40-26-8-4-2-6-23(26)17-37(28(39)25-14-13-22-5-1-3-7-24(22)35-25)18-27-36-34-19-38(27)16-21-11-9-20(15-33)10-12-21/h1-14,19H,16-18H2 |
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| InChIKey | XIUJQQIVJNHFJB-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 96.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 542.52 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide?
The IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide (CID 23575322) is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide?
The canonical SMILES for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide is N#Cc1ccc(Cn2cnnc2CN(Cc2ccccc2OC(F)(F)F)C(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide?
The InChIKey is XIUJQQIVJNHFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2/c30-29(31,32)40-26-8-4-2-6-23(26)17-37(28(39)25-14-13-22-5-1-3-7-24(22)35-25)18-27-36-34-19-38(27)16-21-11-9-20(15-33)10-12-21/h1-14,19H,16-18H2.
What are the key properties of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide?
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 23575322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).