About N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640544) has the molecular formula C24H30F3N9O2
and a molecular weight of 533.56 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide |
|---|
| PubChem CID | 118640544 |
|---|
| Molecular Formula | C24H30F3N9O2 |
|---|
| Molecular Weight | 533.56 g/mol |
|---|
| Exact Mass | 533.25 |
|---|
| IUPAC Name | N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide |
|---|
| SMILES | O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCC3CCCCC3)nn2)nn1 |
|---|
| InChI | InChI=1S/C24H30F3N9O2/c25-24(26,27)18-8-9-28-19(12-18)14-30-23(38)21-16-36(34-32-21)11-5-4-10-35-15-20(31-33-35)22(37)29-13-17-6-2-1-3-7-17/h8-9,12,15-17H,1-7,10-11,13-14H2,(H,29,37)(H,30,38) |
|---|
| InChIKey | RSHQRVGFAYPJLT-UHFFFAOYSA-N |
|---|
| XLogP | 3.00 |
|---|
| TPSA | 132.51 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 533.56 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640544) is N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCC3CCCCC3)nn2)nn1.
What is the InChIKey of N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is RSHQRVGFAYPJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N9O2/c25-24(26,27)18-8-9-28-19(12-18)14-30-23(38)21-16-36(34-32-21)11-5-4-10-35-15-20(31-33-35)22(37)29-13-17-6-2-1-3-7-17/h8-9,12,15-17H,1-7,10-11,13-14H2,(H,29,37)(H,30,38).
What are the key properties of N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).