About methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981351) has the molecular formula C25H35F3N4O
and a molecular weight of 464.58 g/mol. Its IUPAC name is methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
Molecular Properties
| Compound Name | methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate |
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| PubChem CID | 131981351 |
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| Molecular Formula | C25H35F3N4O |
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| Molecular Weight | 464.58 g/mol |
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| Exact Mass | 464.28 |
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| IUPAC Name | methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate |
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| SMILES | [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1)OC |
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| InChI | InChI=1S/C25H35F3N4O/c1-3-21(31-23(33-2)22-10-7-15-32(22)24(29)30)19-14-13-18(20(16-19)25(26,27)28)12-11-17-8-5-4-6-9-17/h3,13-14,16-17,22H,4-12,15H2,1-2H3,(H3,29,30)/b21-3-,31-23- |
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| InChIKey | WEYZGDZFEKGAMM-IFYXLELASA-N |
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| XLogP | 5.98 |
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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 | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.58 |
| LogP ≤ 5 | 5.98 |
| 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 methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981351) is methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1)OC.
What is the InChIKey of methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is WEYZGDZFEKGAMM-IFYXLELASA-N. The full InChI is InChI=1S/C25H35F3N4O/c1-3-21(31-23(33-2)22-10-7-15-32(22)24(29)30)19-14-13-18(20(16-19)25(26,27)28)12-11-17-8-5-4-6-9-17/h3,13-14,16-17,22H,4-12,15H2,1-2H3,(H3,29,30)/b21-3-,31-23-.
What are the key properties of methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 464.58 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).