About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide (PubChem CID 134584556) has the molecular formula C22H21F5N4O3S
and a molecular weight of 516.49 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide.
Molecular Properties
| Compound Name | N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide |
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| PubChem CID | 134584556 |
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| Molecular Formula | C22H21F5N4O3S |
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| Molecular Weight | 516.49 g/mol |
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| Exact Mass | 516.13 |
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| IUPAC Name | N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide |
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| SMILES | O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccccc2C(F)(F)F)cc1 |
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| InChI | InChI=1S/C22H21F5N4O3S/c23-18(24)20(33)29-28-19(32)15-7-5-14(6-8-15)13-31(21(34)30-9-11-35-12-10-30)17-4-2-1-3-16(17)22(25,26)27/h1-8,18H,9-13H2,(H,28,32)(H,29,33) |
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| InChIKey | DFGDYXJFVWUHOP-UHFFFAOYSA-N |
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| XLogP | 3.91 |
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| TPSA | 81.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 516.49 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide (CID 134584556) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide is O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCSCC2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
The InChIKey is DFGDYXJFVWUHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4O3S/c23-18(24)20(33)29-28-19(32)15-7-5-14(6-8-15)13-31(21(34)30-9-11-35-12-10-30)17-4-2-1-3-16(17)22(25,26)27/h1-8,18H,9-13H2,(H,28,32)(H,29,33).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide has a molecular weight of 516.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).