About 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 131981554) has the molecular formula C31H41F3N4O
and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide.
Molecular Properties
| Compound Name | 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide |
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| PubChem CID | 131981554 |
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| Molecular Formula | C31H41F3N4O |
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| Molecular Weight | 542.69 g/mol |
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| Exact Mass | 542.32 |
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| IUPAC Name | 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide |
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| SMILES | [H]/N=C(\N)N1CCCC1/C(=N\C(=C/C)c1ccc(CCc2ccc(OCCC)cc2)c(C(F)(F)F)c1)C(C)CC |
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| InChI | InChI=1S/C31H41F3N4O/c1-5-19-39-25-16-11-22(12-17-25)10-13-23-14-15-24(20-26(23)31(32,33)34)27(7-3)37-29(21(4)6-2)28-9-8-18-38(28)30(35)36/h7,11-12,14-17,20-21,28H,5-6,8-10,13,18-19H2,1-4H3,(H3,35,36)/b27-7-,37-29- |
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| InChIKey | FTQPUQVNGUDHCQ-GGPJFTKWSA-N |
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| XLogP | 7.49 |
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| TPSA | 74.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.69 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide (CID 131981554) is 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1/C(=N\C(=C/C)c1ccc(CCc2ccc(OCCC)cc2)c(C(F)(F)F)c1)C(C)CC.
What is the InChIKey of 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is FTQPUQVNGUDHCQ-GGPJFTKWSA-N. The full InChI is InChI=1S/C31H41F3N4O/c1-5-19-39-25-16-11-22(12-17-25)10-13-23-14-15-24(20-26(23)31(32,33)34)27(7-3)37-29(21(4)6-2)28-9-8-18-38(28)30(35)36/h7,11-12,14-17,20-21,28H,5-6,8-10,13,18-19H2,1-4H3,(H3,35,36)/b27-7-,37-29-.
What are the key properties of 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?
2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 542.69 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).