About benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate (PubChem CID 71453979) has the molecular formula C27H32F3N5O4
and a molecular weight of 547.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate |
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| PubChem CID | 71453979 |
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| Molecular Formula | C27H32F3N5O4 |
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| Molecular Weight | 547.58 g/mol |
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| Exact Mass | 547.24 |
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| IUPAC Name | benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate |
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| SMILES | C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 |
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| InChI | InChI=1S/C27H32F3N5O4/c1-2-24(36)31-13-7-6-10-22(33-26(38)39-19-20-8-4-3-5-9-20)25(37)35-16-14-34(15-17-35)23-12-11-21(18-32-23)27(28,29)30/h2-5,8-9,11-12,18,22H,1,6-7,10,13-17,19H2,(H,31,36)(H,33,38)/t22-/m0/s1 |
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| InChIKey | IRZSVJCLKRWGDA-QFIPXVFZSA-N |
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| XLogP | 3.52 |
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| TPSA | 103.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.58 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate (CID 71453979) is benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate?
The InChIKey is IRZSVJCLKRWGDA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-2-24(36)31-13-7-6-10-22(33-26(38)39-19-20-8-4-3-5-9-20)25(37)35-16-14-34(15-17-35)23-12-11-21(18-32-23)27(28,29)30/h2-5,8-9,11-12,18,22H,1,6-7,10,13-17,19H2,(H,31,36)(H,33,38)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate has a molecular weight of 547.58 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 71453979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).