About 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (PubChem CID 59799358) has the molecular formula C30H37F3N4O3
and a molecular weight of 558.65 g/mol. Its IUPAC name is 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.
Molecular Properties
| Compound Name | 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one |
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| PubChem CID | 59799358 |
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| Molecular Formula | C30H37F3N4O3 |
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| Molecular Weight | 558.65 g/mol |
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| Exact Mass | 558.28 |
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| IUPAC Name | 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one |
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| SMILES | O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1Cc2ccc(C(=O)N3CCOCC3)cc2C1 |
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| InChI | InChI=1S/C30H37F3N4O3/c31-30(32,33)26-5-4-6-27(20-26)35-13-11-34(12-14-35)10-3-1-2-7-28(38)37-21-24-9-8-23(19-25(24)22-37)29(39)36-15-17-40-18-16-36/h4-6,8-9,19-20H,1-3,7,10-18,21-22H2 |
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| InChIKey | CAXUEUTVWIOTIF-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 56.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.65 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (CID 59799358) is 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1Cc2ccc(C(=O)N3CCOCC3)cc2C1.
What is the InChIKey of 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The InChIKey is CAXUEUTVWIOTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c31-30(32,33)26-5-4-6-27(20-26)35-13-11-34(12-14-35)10-3-1-2-7-28(38)37-21-24-9-8-23(19-25(24)22-37)29(39)36-15-17-40-18-16-36/h4-6,8-9,19-20H,1-3,7,10-18,21-22H2.
What are the key properties of 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 558.65 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(morpholine-4-carbonyl)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 59799358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).