About N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide (PubChem CID 135331367) has the molecular formula C31H33F2N5O2
and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide |
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| PubChem CID | 135331367 |
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| Molecular Formula | C31H33F2N5O2 |
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| Molecular Weight | 545.63 g/mol |
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| Exact Mass | 545.26 |
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| IUPAC Name | N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide |
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| SMILES | Cc1cn(-c2cc(CN3CCCC(N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(C(F)F)c4)c3)c2)cn1 |
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| InChI | InChI=1S/C31H33F2N5O2/c1-20-8-9-24(14-29(20)40-28-7-3-5-23(13-28)30(32)33)31(39)36-26-11-22(17-37-10-4-6-25(34)18-37)12-27(15-26)38-16-21(2)35-19-38/h3,5,7-9,11-16,19,25,30H,4,6,10,17-18,34H2,1-2H3,(H,36,39) |
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| InChIKey | MQPZDYMRKQMHLX-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 85.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 545.63 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide?
The IUPAC name of N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide (CID 135331367) is N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide?
The canonical SMILES for N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide is Cc1cn(-c2cc(CN3CCCC(N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(C(F)F)c4)c3)c2)cn1.
What is the InChIKey of N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide?
The InChIKey is MQPZDYMRKQMHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-20-8-9-24(14-29(20)40-28-7-3-5-23(13-28)30(32)33)31(39)36-26-11-22(17-37-10-4-6-25(34)18-37)12-27(15-26)38-16-21(2)35-19-38/h3,5,7-9,11-16,19,25,30H,4,6,10,17-18,34H2,1-2H3,(H,36,39).
What are the key properties of N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide?
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide has a molecular weight of 545.63 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide is sourced from PubChem (CID 135331367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).