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

C26H26F6N2O2 — CID 145056586

IUPACmethyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1)c1ccc(OC/C=C/c2ccccc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F6N2O2/c1-3-21(34-24(35-2)22-11-6-14-33-22)18-12-13-23(20(16-18)26(30,31)32)36-15-7-9-17-8-4-5-10-19(17)25(27,28)29/h3-5,7-10,12-13,16,22,33H,6,11,14-15H2,1-2H3/b9-7+,21-3-,34-24-
InChIKeyNWYWKFFBYIQXLW-VARGNFIXSA-N
MW512.49 g/mol
LogP6.97
Rot. Bonds7

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

methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 145056586) has the molecular formula C26H26F6N2O2 and a molecular weight of 512.49 g/mol. Its IUPAC name is methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID145056586
Molecular FormulaC26H26F6N2O2
Molecular Weight512.49 g/mol
Exact Mass512.19
IUPAC Namemethyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1)c1ccc(OC/C=C/c2ccccc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F6N2O2/c1-3-21(34-24(35-2)22-11-6-14-33-22)18-12-13-23(20(16-18)26(30,31)32)36-15-7-9-17-8-4-5-10-19(17)25(27,28)29/h3-5,7-10,12-13,16,22,33H,6,11,14-15H2,1-2H3/b9-7+,21-3-,34-24-
InChIKeyNWYWKFFBYIQXLW-VARGNFIXSA-N
XLogP6.97
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine
CID 20225274
2-[5-Methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
CID 21364516
(3S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]oxolan-3-amine
CID 46872159
(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine
CID 59451765
(3R)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]oxolan-3-amine
CID 59451838
N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine
CID 59451876
N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]oxolan-3-amine
CID 68489503
N-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-amine
CID 69425290
N-[[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-amine
CID 69430405
2-[1-[4-[2-(Ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]ethenylimino]acetonitrile
CID 89722269
1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine
CID 91102130
6-[4-(2-phenylmethoxyethoxy)-3-(trifluoromethyl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydropyridine
CID 121266286

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 145056586) is methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1)c1ccc(OC/C=C/c2ccccc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is NWYWKFFBYIQXLW-VARGNFIXSA-N. The full InChI is InChI=1S/C26H26F6N2O2/c1-3-21(34-24(35-2)22-11-6-14-33-22)18-12-13-23(20(16-18)26(30,31)32)36-15-7-9-17-8-4-5-10-19(17)25(27,28)29/h3-5,7-10,12-13,16,22,33H,6,11,14-15H2,1-2H3/b9-7+,21-3-,34-24-.
What are the key properties of methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 512.49 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 145056586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).