methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

C27H33F3N4O — CID 131981473

About methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981473) has the molecular formula C27H33F3N4O and a molecular weight of 486.58 g/mol. Its IUPAC name is methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

• Compound Name: methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• PubChem CID: 131981473
• Molecular Formula: C27H33F3N4O
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.26
• IUPAC Name: methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• SMILES: [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(CC)cc2)c(C(F)(F)F)c1)OC
• InChI: InChI=1S/C27H33F3N4O/c1-4-18-8-10-19(11-9-18)12-13-20-14-15-21(17-22(20)27(28,29)30)23(5-2)33-25(35-3)24-7-6-16-34(24)26(31)32/h5,8-11,14-15,17,24H,4,6-7,12-13,16H2,1-3H3,(H3,31,32)/b23-5-,33-25-
• InChIKey: LBNURKGRJUGRTR-XZZHIKINSA-N
• XLogP: 5.82
• TPSA: 74.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	5.82
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981473) is methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

What is the SMILES notation for methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The canonical SMILES for methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(CC)cc2)c(C(F)(F)F)c1)OC.

What is the InChIKey of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The InChIKey is LBNURKGRJUGRTR-XZZHIKINSA-N. The full InChI is InChI=1S/C27H33F3N4O/c1-4-18-8-10-19(11-9-18)12-13-20-14-15-21(17-22(20)27(28,29)30)23(5-2)33-25(35-3)24-7-6-16-34(24)26(31)32/h5,8-11,14-15,17,24H,4,6-7,12-13,16H2,1-3H3,(H3,31,32)/b23-5-,33-25-.

What are the key properties of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 486.58 g/mol, XLogP of 5.82, 7 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-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).