methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate

C29H37F3N4O — CID 131981173

About methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate

methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate (PubChem CID 131981173) has the molecular formula C29H37F3N4O and a molecular weight of 514.64 g/mol. Its IUPAC name is methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate.

Molecular Properties

• Compound Name: methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
• PubChem CID: 131981173
• Molecular Formula: C29H37F3N4O
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.29
• IUPAC Name: methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
• SMILES: [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1)OC
• InChI: InChI=1S/C29H37F3N4O/c1-6-24(35-26(37-5)25-8-7-17-36(25)27(33)34)21-14-13-20(23(18-21)29(30,31)32)12-9-19-10-15-22(16-11-19)28(2,3)4/h6,10-11,13-16,18,25H,7-9,12,17H2,1-5H3,(H3,33,34)/b24-6-,35-26-
• InChIKey: PELZRTJWYSSIRX-BZEDUWNFSA-N
• XLogP: 6.55
• TPSA: 74.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	6.55
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 N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?

The IUPAC name of methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate (CID 131981173) is methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate.

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

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

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

The InChIKey is PELZRTJWYSSIRX-BZEDUWNFSA-N. The full InChI is InChI=1S/C29H37F3N4O/c1-6-24(35-26(37-5)25-8-7-17-36(25)27(33)34)21-14-13-20(23(18-21)29(30,31)32)12-9-19-10-15-22(16-11-19)28(2,3)4/h6,10-11,13-16,18,25H,7-9,12,17H2,1-5H3,(H3,33,34)/b24-6-,35-26-.

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

methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate has a molecular weight of 514.64 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate is sourced from PubChem (CID 131981173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).