About 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143294) has the molecular formula C27H36F3N5O2S
and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide |
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| PubChem CID | 22143294 |
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| Molecular Formula | C27H36F3N5O2S |
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| Molecular Weight | 551.68 g/mol |
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| Exact Mass | 551.25 |
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| IUPAC Name | 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide |
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| SMILES | CCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1 |
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| InChI | InChI=1S/C27H36F3N5O2S/c1-3-4-12-35-13-11-23(32-15-18-5-8-20(38-2)9-6-18)24(17-35)34-25(36)16-33-26(37)21-14-19(27(28,29)30)7-10-22(21)31/h5-10,14,23-24,32H,3-4,11-13,15-17,31H2,1-2H3,(H,33,37)(H,34,36) |
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| InChIKey | ZLCNHSCBXLSFMN-UHFFFAOYSA-N |
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| XLogP | 3.89 |
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| TPSA | 99.49 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.68 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143294) is 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1.
What is the InChIKey of 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ZLCNHSCBXLSFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O2S/c1-3-4-12-35-13-11-23(32-15-18-5-8-20(38-2)9-6-18)24(17-35)34-25(36)16-33-26(37)21-14-19(27(28,29)30)7-10-22(21)31/h5-10,14,23-24,32H,3-4,11-13,15-17,31H2,1-2H3,(H,33,37)(H,34,36).
What are the key properties of 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 551.68 g/mol, XLogP of 3.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).