About N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide
N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide (PubChem CID 178075527) has the molecular formula C24H23F3N4O3S
and a molecular weight of 504.53 g/mol. Its IUPAC name is N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide.
Molecular Properties
| Compound Name | N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide |
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| PubChem CID | 178075527 |
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| Molecular Formula | C24H23F3N4O3S |
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| Molecular Weight | 504.53 g/mol |
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| Exact Mass | 504.14 |
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| IUPAC Name | N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide |
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| SMILES | O=C(C#Cc1ccsc1)Nc1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCCCN1CCOCC1 |
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| InChI | InChI=1S/C24H23F3N4O3S/c25-24(26,27)21-15-28-23(30-21)18-3-4-20(34-10-1-7-31-8-11-33-12-9-31)19(14-18)29-22(32)5-2-17-6-13-35-16-17/h3-4,6,13-16H,1,7-12H2,(H,28,30)(H,29,32) |
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| InChIKey | QBVNXVVQKBOMHL-UHFFFAOYSA-N |
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| XLogP | 4.25 |
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| TPSA | 79.48 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.53 |
| LogP ≤ 5 | 4.25 |
| 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': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide?
The IUPAC name of N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide (CID 178075527) is N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide.
What is the SMILES notation for N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide?
The canonical SMILES for N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide is O=C(C#Cc1ccsc1)Nc1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCCCN1CCOCC1.
What is the InChIKey of N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide?
The InChIKey is QBVNXVVQKBOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c25-24(26,27)21-15-28-23(30-21)18-3-4-20(34-10-1-7-31-8-11-33-12-9-31)19(14-18)29-22(32)5-2-17-6-13-35-16-17/h3-4,6,13-16H,1,7-12H2,(H,28,30)(H,29,32).
What are the key properties of N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide?
N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide has a molecular weight of 504.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide is sourced from PubChem (CID 178075527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).