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

C23H31F3N2O — CID 131981322

IUPACmethyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N2O/c1-3-20(28-22(29-2)21-9-6-14-27-21)18-13-12-17(19(15-18)23(24,25)26)11-10-16-7-4-5-8-16/h3,12-13,15-16,21,27H,4-11,14H2,1-2H3/b20-3-,28-22-
InChIKeyVZPDPGDAMPREEX-UYYPPPLRSA-N
MW408.51 g/mol
LogP5.99
Rot. Bonds6

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

methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981322) has the molecular formula C23H31F3N2O and a molecular weight of 408.51 g/mol. Its IUPAC name is methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID131981322
Molecular FormulaC23H31F3N2O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Namemethyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N2O/c1-3-20(28-22(29-2)21-9-6-14-27-21)18-13-12-17(19(15-18)23(24,25)26)11-10-16-7-4-5-8-16/h3,12-13,15-16,21,27H,4-11,14H2,1-2H3/b20-3-,28-22-
InChIKeyVZPDPGDAMPREEX-UYYPPPLRSA-N
XLogP5.99
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.99
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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Related Compounds

methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981166
methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981169
methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981245
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981266
methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
CID 131981337
(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
CID 131981350
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981351
methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981442
methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981466
methyl N-[1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
CID 131981497
methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981613
methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 145056495

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981322) is methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is VZPDPGDAMPREEX-UYYPPPLRSA-N. The full InChI is InChI=1S/C23H31F3N2O/c1-3-20(28-22(29-2)21-9-6-14-27-21)18-13-12-17(19(15-18)23(24,25)26)11-10-16-7-4-5-8-16/h3,12-13,15-16,21,27H,4-11,14H2,1-2H3/b20-3-,28-22-.
What are the key properties of methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 408.51 g/mol, XLogP of 5.99, 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-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).