About N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269580) has the molecular formula C27H26F3N5O5S
and a molecular weight of 589.60 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 58269580 |
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| Molecular Formula | C27H26F3N5O5S |
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| Molecular Weight | 589.60 g/mol |
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| Exact Mass | 589.16 |
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| IUPAC Name | N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide |
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| SMILES | CS(=O)(=O)c1ccc(Oc2ccc(C(=O)N3CCC(c4ccc(C(=O)N=C(N)N)cc4C(F)(F)F)CC3)cn2)cc1 |
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| InChI | InChI=1S/C27H26F3N5O5S/c1-41(38,39)20-6-4-19(5-7-20)40-23-9-3-18(15-33-23)25(37)35-12-10-16(11-13-35)21-8-2-17(24(36)34-26(31)32)14-22(21)27(28,29)30/h2-9,14-16H,10-13H2,1H3,(H4,31,32,34,36) |
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| InChIKey | FGBGPEWQEMLMAG-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 158.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.60 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269580) is N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1ccc(Oc2ccc(C(=O)N3CCC(c4ccc(C(=O)N=C(N)N)cc4C(F)(F)F)CC3)cn2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is FGBGPEWQEMLMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O5S/c1-41(38,39)20-6-4-19(5-7-20)40-23-9-3-18(15-33-23)25(37)35-12-10-16(11-13-35)21-8-2-17(24(36)34-26(31)32)14-22(21)27(28,29)30/h2-9,14-16H,10-13H2,1H3,(H4,31,32,34,36).
What are the key properties of N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 589.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-[6-(4-methylsulfonylphenoxy)pyridine-3-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).