About N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 68753238) has the molecular formula C26H29BrFN3O2
and a molecular weight of 514.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide |
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| PubChem CID | 68753238 |
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| Molecular Formula | C26H29BrFN3O2 |
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| Molecular Weight | 514.44 g/mol |
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| Exact Mass | 513.14 |
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| IUPAC Name | N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide |
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| SMILES | NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CN2CCC1CC2 |
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| InChI | InChI=1S/C26H29BrFN3O2/c27-20-5-1-17(2-6-20)15-22(24(29)32)31(23-16-30-13-9-18(23)10-14-30)25(33)26(11-12-26)19-3-7-21(28)8-4-19/h1-8,18,22-23H,9-16H2,(H2,29,32)/t22-,23+/m0/s1 |
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| InChIKey | BBGFRDKNXGDNPR-XZOQPEGZSA-N |
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| XLogP | 3.64 |
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| TPSA | 66.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.44 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide (CID 68753238) is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CN2CCC1CC2.
What is the InChIKey of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is BBGFRDKNXGDNPR-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H29BrFN3O2/c27-20-5-1-17(2-6-20)15-22(24(29)32)31(23-16-30-13-9-18(23)10-14-30)25(33)26(11-12-26)19-3-7-21(28)8-4-19/h1-8,18,22-23H,9-16H2,(H2,29,32)/t22-,23+/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide?
N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 514.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 68753238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).