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

C28H35F3N2O — CID 131981169

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

methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981169) has the molecular formula C28H35F3N2O and a molecular weight of 472.60 g/mol. Its IUPAC name is methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

• Compound Name: methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• PubChem CID: 131981169
• Molecular Formula: C28H35F3N2O
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.27
• IUPAC Name: methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• SMILES: C/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H35F3N2O/c1-4-6-8-20-10-12-21(13-11-20)14-15-22-16-17-23(19-24(22)28(29,30)31)25(5-2)33-27(34-3)26-9-7-18-32-26/h5,10-13,16-17,19,26,32H,4,6-9,14-15,18H2,1-3H3/b25-5-,33-27-
• InChIKey: IAFGMWNPXTWXRK-KYCGOSKOSA-N
• XLogP: 6.99
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	6.99
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-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The IUPAC name of methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981169) is methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

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

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

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

The InChIKey is IAFGMWNPXTWXRK-KYCGOSKOSA-N. The full InChI is InChI=1S/C28H35F3N2O/c1-4-6-8-20-10-12-21(13-11-20)14-15-22-16-17-23(19-24(22)28(29,30)31)25(5-2)33-27(34-3)26-9-7-18-32-26/h5,10-13,16-17,19,26,32H,4,6-9,14-15,18H2,1-3H3/b25-5-,33-27-.

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

methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 472.60 g/mol, XLogP of 6.99, 9 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-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).