2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine

C23H33F3N2O — CID 145378489

About 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine

2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine (PubChem CID 145378489) has the molecular formula C23H33F3N2O and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine.

Molecular Properties

• Compound Name: 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine
• PubChem CID: 145378489
• Molecular Formula: C23H33F3N2O
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.25
• IUPAC Name: 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine
• SMILES: C/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(OC(C)(C)C)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H33F3N2O/c1-7-15(3)21(19-10-9-13-27-19)28-18(8-2)16-11-12-20(29-22(4,5)6)17(14-16)23(24,25)26/h8,11-12,14-15,19,27H,7,9-10,13H2,1-6H3/b18-8-,28-21-
• InChIKey: DLRBYVALKGSAKQ-WEXCNRBTSA-N
• XLogP: 6.48
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine?

The IUPAC name of 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine (CID 145378489) is 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine.

What is the SMILES notation for 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine?

The canonical SMILES for 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine is C/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(OC(C)(C)C)c(C(F)(F)F)c1.

What is the InChIKey of 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine?

The InChIKey is DLRBYVALKGSAKQ-WEXCNRBTSA-N. The full InChI is InChI=1S/C23H33F3N2O/c1-7-15(3)21(19-10-9-13-27-19)28-18(8-2)16-11-12-20(29-22(4,5)6)17(14-16)23(24,25)26/h8,11-12,14-15,19,27H,7,9-10,13H2,1-6H3/b18-8-,28-21-.

What are the key properties of 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine?

2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine has a molecular weight of 410.52 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine is sourced from PubChem (CID 145378489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).