About N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807823) has the molecular formula C26H28ClF2N5O4
and a molecular weight of 547.99 g/mol. Its IUPAC name is N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide |
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| PubChem CID | 156807823 |
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| Molecular Formula | C26H28ClF2N5O4 |
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| Molecular Weight | 547.99 g/mol |
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| Exact Mass | 547.18 |
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| IUPAC Name | N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide |
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| SMILES | COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(OCCN)CC4)c(Cl)c3)n2C)c(F)c1F |
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| InChI | InChI=1S/C26H28ClF2N5O4/c1-33-20(18-5-6-21(37-2)23(29)22(18)28)14-31-24(33)25(35)32-15-3-4-17(19(27)13-15)26(36)34-10-7-16(8-11-34)38-12-9-30/h3-6,13-14,16H,7-12,30H2,1-2H3,(H,32,35) |
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| InChIKey | BKMLHGYVRLIJCN-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 111.71 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.99 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807823) is N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(OCCN)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is BKMLHGYVRLIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O4/c1-33-20(18-5-6-21(37-2)23(29)22(18)28)14-31-24(33)25(35)32-15-3-4-17(19(27)13-15)26(36)34-10-7-16(8-11-34)38-12-9-30/h3-6,13-14,16H,7-12,30H2,1-2H3,(H,32,35).
What are the key properties of N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 547.99 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).