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

C28H35F3N2O — CID 145056632

IUPACmethyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C28H35F3N2O/c1-6-24(33-26(34-5)25-8-7-17-32-25)21-14-13-20(23(18-21)28(29,30)31)12-9-19-10-15-22(16-11-19)27(2,3)4/h6,10-11,13-16,18,25,32H,7-9,12,17H2,1-5H3/b24-6-,33-26-
InChIKeyUSXPLFIRDDPMDY-TYMCHHSISA-N
MW472.60 g/mol
LogP6.95
Rot. Bonds6

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

methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 145056632) 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-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID145056632
Molecular FormulaC28H35F3N2O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Namemethyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C28H35F3N2O/c1-6-24(33-26(34-5)25-8-7-17-32-25)21-14-13-20(23(18-21)28(29,30)31)12-9-19-10-15-22(16-11-19)27(2,3)4/h6,10-11,13-16,18,25,32H,7-9,12,17H2,1-5H3/b24-6-,33-26-
InChIKeyUSXPLFIRDDPMDY-TYMCHHSISA-N
XLogP6.95
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 56.95
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-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 145056632) is methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is USXPLFIRDDPMDY-TYMCHHSISA-N. The full InChI is InChI=1S/C28H35F3N2O/c1-6-24(33-26(34-5)25-8-7-17-32-25)21-14-13-20(23(18-21)28(29,30)31)12-9-19-10-15-22(16-11-19)27(2,3)4/h6,10-11,13-16,18,25,32H,7-9,12,17H2,1-5H3/b24-6-,33-26-.
What are the key properties of methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 472.60 g/mol, XLogP of 6.95, 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-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 145056632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).