About N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide (PubChem CID 166630083) has the molecular formula C23H23ClF3N7O
and a molecular weight of 505.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide |
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| PubChem CID | 166630083 |
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| Molecular Formula | C23H23ClF3N7O |
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| Molecular Weight | 505.93 g/mol |
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| Exact Mass | 505.16 |
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| IUPAC Name | N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide |
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| SMILES | O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1 |
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| InChI | InChI=1S/C23H23ClF3N7O/c24-15-1-3-16(4-2-15)32-21(35)19-6-5-17(12-29-19)33-22-31-13-18(23(25,26)27)20(34-22)30-11-14-7-9-28-10-8-14/h1-6,12-14,28H,7-11H2,(H,32,35)(H2,30,31,33,34) |
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| InChIKey | SJLNUWWHLHCSRT-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 103.86 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.93 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide (CID 166630083) is N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1.
What is the InChIKey of N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The InChIKey is SJLNUWWHLHCSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O/c24-15-1-3-16(4-2-15)32-21(35)19-6-5-17(12-29-19)33-22-31-13-18(23(25,26)27)20(34-22)30-11-14-7-9-28-10-8-14/h1-6,12-14,28H,7-11H2,(H,32,35)(H2,30,31,33,34).
What are the key properties of N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide?
N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide has a molecular weight of 505.93 g/mol, XLogP of 4.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166630083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).