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

C25H26F6N2O — CID 131981245

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

methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981245) has the molecular formula C25H26F6N2O and a molecular weight of 484.48 g/mol. Its IUPAC name is methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

• Compound Name: methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• PubChem CID: 131981245
• Molecular Formula: C25H26F6N2O
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.19
• IUPAC Name: methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• SMILES: C/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H26F6N2O/c1-3-21(33-23(34-2)22-5-4-14-32-22)18-11-10-17(20(15-18)25(29,30)31)9-6-16-7-12-19(13-8-16)24(26,27)28/h3,7-8,10-13,15,22,32H,4-6,9,14H2,1-2H3/b21-3-,33-23-
• InChIKey: XYQPMCKCQHOVDD-GLTRDFAMSA-N
• XLogP: 6.67
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	6.67
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-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The IUPAC name of methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981245) is methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

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

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

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

The InChIKey is XYQPMCKCQHOVDD-GLTRDFAMSA-N. The full InChI is InChI=1S/C25H26F6N2O/c1-3-21(33-23(34-2)22-5-4-14-32-22)18-11-10-17(20(15-18)25(29,30)31)9-6-16-7-12-19(13-8-16)24(26,27)28/h3,7-8,10-13,15,22,32H,4-6,9,14H2,1-2H3/b21-3-,33-23-.

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

methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 484.48 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).