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

C26H31F3N2O — CID 131981497

IUPACmethyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
SMILESC=C(/N=C(\OC)C1CCCN1)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F3N2O/c1-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-23(21)26(27,28)29)18(2)31-25(32-3)24-7-5-16-30-24/h8-11,14-15,17,24,30H,2,4-7,12-13,16H2,1,3H3/b31-25-
InChIKeyCWJCRYZYFWKFEQ-GDWJVWIDSA-N
MW444.54 g/mol
LogP6.21
Rot. Bonds8

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

methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate (PubChem CID 131981497) has the molecular formula C26H31F3N2O and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
PubChem CID131981497
Molecular FormulaC26H31F3N2O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Namemethyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
SMILESC=C(/N=C(\OC)C1CCCN1)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F3N2O/c1-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-23(21)26(27,28)29)18(2)31-25(32-3)24-7-5-16-30-24/h8-11,14-15,17,24,30H,2,4-7,12-13,16H2,1,3H3/b31-25-
InChIKeyCWJCRYZYFWKFEQ-GDWJVWIDSA-N
XLogP6.21
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate (CID 131981497) is methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate is C=C(/N=C(\OC)C1CCCN1)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate?
The InChIKey is CWJCRYZYFWKFEQ-GDWJVWIDSA-N. The full InChI is InChI=1S/C26H31F3N2O/c1-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-23(21)26(27,28)29)18(2)31-25(32-3)24-7-5-16-30-24/h8-11,14-15,17,24,30H,2,4-7,12-13,16H2,1,3H3/b31-25-.
What are the key properties of methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate?
methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate has a molecular weight of 444.54 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).