About 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide (PubChem CID 22041115) has the molecular formula C28H28ClF3N6O2
and a molecular weight of 573.02 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide |
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| PubChem CID | 22041115 |
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| Molecular Formula | C28H28ClF3N6O2 |
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| Molecular Weight | 573.02 g/mol |
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| Exact Mass | 572.19 |
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| IUPAC Name | 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide |
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| SMILES | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCN4CCCCC4)c3)ccc21 |
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| InChI | InChI=1S/C28H28ClF3N6O2/c1-37-25-8-6-19(16-23(25)36-27(37)35-18-5-7-22(29)21(15-18)28(30,31)32)40-20-9-10-33-24(17-20)26(39)34-11-14-38-12-3-2-4-13-38/h5-10,15-17H,2-4,11-14H2,1H3,(H,34,39)(H,35,36) |
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| InChIKey | LXJACSVOFBMSLI-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 84.31 Ų |
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| H-Bond Donors | 2 |
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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 | 573.02 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide (CID 22041115) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide is Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCN4CCCCC4)c3)ccc21.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide?
The InChIKey is LXJACSVOFBMSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O2/c1-37-25-8-6-19(16-23(25)36-27(37)35-18-5-7-22(29)21(15-18)28(30,31)32)40-20-9-10-33-24(17-20)26(39)34-11-14-38-12-3-2-4-13-38/h5-10,15-17H,2-4,11-14H2,1H3,(H,34,39)(H,35,36).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide has a molecular weight of 573.02 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22041115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).