About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide (PubChem CID 142426920) has the molecular formula C30H32FN5O2
and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide |
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| PubChem CID | 142426920 |
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| Molecular Formula | C30H32FN5O2 |
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| Molecular Weight | 513.62 g/mol |
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| Exact Mass | 513.25 |
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| IUPAC Name | N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide |
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| SMILES | Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(F)c4)c3)c2)cn1 |
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| InChI | InChI=1S/C30H32FN5O2/c1-20-8-9-23(13-29(20)38-28-7-3-5-24(31)14-28)30(37)34-26-11-22(17-35-10-4-6-25(32)18-35)12-27(15-26)36-16-21(2)33-19-36/h3,5,7-9,11-16,19,25H,4,6,10,17-18,32H2,1-2H3,(H,34,37)/t25-/m0/s1 |
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| InChIKey | PFQNSGPPOXRUTF-VWLOTQADSA-N |
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| XLogP | 5.60 |
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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 | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.62 |
| LogP ≤ 5 | 5.60 |
| 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-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide?
The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide (CID 142426920) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide.
What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide?
The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide is Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(F)c4)c3)c2)cn1.
What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide?
The InChIKey is PFQNSGPPOXRUTF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-20-8-9-23(13-29(20)38-28-7-3-5-24(31)14-28)30(37)34-26-11-22(17-35-10-4-6-25(32)18-35)12-27(15-26)36-16-21(2)33-19-36/h3,5,7-9,11-16,19,25H,4,6,10,17-18,32H2,1-2H3,(H,34,37)/t25-/m0/s1.
What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide?
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide has a molecular weight of 513.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide is sourced from PubChem (CID 142426920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).