About N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640805) has the molecular formula C24H29F4N9O2
and a molecular weight of 551.55 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide |
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| PubChem CID | 118640805 |
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| Molecular Formula | C24H29F4N9O2 |
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| Molecular Weight | 551.55 g/mol |
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| Exact Mass | 551.24 |
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| IUPAC Name | N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide |
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| SMILES | O=C(NCC1CCCCC1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1 |
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| InChI | InChI=1S/C24H29F4N9O2/c25-18(7-9-36-14-20(32-34-36)22(38)30-11-16-4-2-1-3-5-16)13-37-15-21(33-35-37)23(39)31-12-19-10-17(6-8-29-19)24(26,27)28/h6,8,10,14-16,18H,1-5,7,9,11-13H2,(H,30,38)(H,31,39) |
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| InChIKey | WZQNDKPKIKLCAZ-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 132.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.55 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640805) is N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCC1CCCCC1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is WZQNDKPKIKLCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N9O2/c25-18(7-9-36-14-20(32-34-36)22(38)30-11-16-4-2-1-3-5-16)13-37-15-21(33-35-37)23(39)31-12-19-10-17(6-8-29-19)24(26,27)28/h6,8,10,14-16,18H,1-5,7,9,11-13H2,(H,30,38)(H,31,39).
What are the key properties of N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 551.55 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).