About N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide
N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 21035380) has the molecular formula C26H27BrF2N4O3
and a molecular weight of 561.43 g/mol. Its IUPAC name is N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide |
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| PubChem CID | 21035380 |
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| Molecular Formula | C26H27BrF2N4O3 |
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| Molecular Weight | 561.43 g/mol |
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| Exact Mass | 560.12 |
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| IUPAC Name | N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide |
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| SMILES | Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CNC(=O)N2CCNCC2)cc1 |
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| InChI | InChI=1S/C26H27BrF2N4O3/c1-17-12-23(36-16-20-6-7-21(28)13-22(20)29)24(27)25(34)33(17)15-19-4-2-18(3-5-19)14-31-26(35)32-10-8-30-9-11-32/h2-7,12-13,30H,8-11,14-16H2,1H3,(H,31,35) |
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| InChIKey | NJHKHHRGSBTYIK-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 75.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.43 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide (CID 21035380) is N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CNC(=O)N2CCNCC2)cc1.
What is the InChIKey of N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is NJHKHHRGSBTYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O3/c1-17-12-23(36-16-20-6-7-21(28)13-22(20)29)24(27)25(34)33(17)15-19-4-2-18(3-5-19)14-31-26(35)32-10-8-30-9-11-32/h2-7,12-13,30H,8-11,14-16H2,1H3,(H,31,35).
What are the key properties of N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide?
N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 561.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 21035380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).