About N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 165176947) has the molecular formula C26H29ClF2N6O3
and a molecular weight of 547.01 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide |
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| PubChem CID | 165176947 |
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| Molecular Formula | C26H29ClF2N6O3 |
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| Molecular Weight | 547.01 g/mol |
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| Exact Mass | 546.20 |
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| IUPAC Name | N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide |
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| SMILES | CNCCN1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1 |
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| InChI | InChI=1S/C26H29ClF2N6O3/c1-30-8-9-34-10-12-35(13-11-34)26(37)17-5-4-16(14-19(17)27)32-25(36)24-31-15-20(33(24)2)18-6-7-21(38-3)23(29)22(18)28/h4-7,14-15,30H,8-13H2,1-3H3,(H,32,36) |
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| InChIKey | IOXIUQJFGJBMMZ-UHFFFAOYSA-N |
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| XLogP | 3.26 |
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| TPSA | 91.73 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 | 547.01 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 165176947) is N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is CNCCN1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is IOXIUQJFGJBMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N6O3/c1-30-8-9-34-10-12-35(13-11-34)26(37)17-5-4-16(14-19(17)27)32-25(36)24-31-15-20(33(24)2)18-6-7-21(38-3)23(29)22(18)28/h4-7,14-15,30H,8-13H2,1-3H3,(H,32,36).
What are the key properties of N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 547.01 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 165176947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).