About (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one
(3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one (PubChem CID 70327950) has the molecular formula C31H37FN4O2
and a molecular weight of 516.66 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one.
Molecular Properties
| Compound Name | (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one |
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| PubChem CID | 70327950 |
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| Molecular Formula | C31H37FN4O2 |
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| Molecular Weight | 516.66 g/mol |
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| Exact Mass | 516.29 |
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| IUPAC Name | (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one |
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| SMILES | C=C(C)N[C@@H](Cc1cc(F)cc(OCc2ccncc2CC)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O |
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| InChI | InChI=1S/C31H37FN4O2/c1-4-25-19-33-11-10-26(25)21-38-29-16-24(14-27(32)17-29)15-28(35-22(2)3)18-30-31(37)36(13-12-34-30)20-23-8-6-5-7-9-23/h5-11,14,16-17,19,28,30,34-35H,2,4,12-13,15,18,20-21H2,1,3H3/t28-,30-/m0/s1 |
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| InChIKey | VXKDPZGREIGUJO-JDXGNMNLSA-N |
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| XLogP | 4.79 |
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| TPSA | 66.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 516.66 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one (CID 70327950) is (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one is C=C(C)N[C@@H](Cc1cc(F)cc(OCc2ccncc2CC)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one?
The InChIKey is VXKDPZGREIGUJO-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H37FN4O2/c1-4-25-19-33-11-10-26(25)21-38-29-16-24(14-27(32)17-29)15-28(35-22(2)3)18-30-31(37)36(13-12-34-30)20-23-8-6-5-7-9-23/h5-11,14,16-17,19,28,30,34-35H,2,4,12-13,15,18,20-21H2,1,3H3/t28-,30-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one?
(3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one has a molecular weight of 516.66 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one is sourced from PubChem (CID 70327950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).