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

C27H33F3N2O — CID 131981466

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

methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981466) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

• Compound Name: methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• PubChem CID: 131981466
• Molecular Formula: C27H33F3N2O
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.25
• IUPAC Name: methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• SMILES: C/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H33F3N2O/c1-4-7-19-9-11-20(12-10-19)13-14-21-15-16-22(18-23(21)27(28,29)30)24(5-2)32-26(33-3)25-8-6-17-31-25/h5,9-12,15-16,18,25,31H,4,6-8,13-14,17H2,1-3H3/b24-5-,32-26-
• InChIKey: IZCFVJHYTCGEHQ-OPUAWQHCSA-N
• XLogP: 6.60
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
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-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The IUPAC name of methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981466) is methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

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

The canonical SMILES for methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1.

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

The InChIKey is IZCFVJHYTCGEHQ-OPUAWQHCSA-N. The full InChI is InChI=1S/C27H33F3N2O/c1-4-7-19-9-11-20(12-10-19)13-14-21-15-16-22(18-23(21)27(28,29)30)24(5-2)32-26(33-3)25-8-6-17-31-25/h5,9-12,15-16,18,25,31H,4,6-8,13-14,17H2,1-3H3/b24-5-,32-26-.

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

methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 458.57 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).