ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine

C31H43F3N2 — CID 145056883

IUPACethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(CCc2ccc(CC)cc2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C29H37F3N2.C2H6/c1-5-20(4)28(27-9-8-18-33-27)34-26(7-3)24-17-16-23(25(19-24)29(30,31)32)15-14-22-12-10-21(6-2)11-13-22;1-2/h7,10-13,16-17,19-20,27,33H,5-6,8-9,14-15,18H2,1-4H3;1-2H3/b26-7-,34-28-;
InChIKeyXWVHERJKYYEFIS-FLNOQWLJSA-N
MW500.69 g/mol
LogP8.68
Rot. Bonds9

About ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine

ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine (PubChem CID 145056883) has the molecular formula C31H43F3N2 and a molecular weight of 500.69 g/mol. Its IUPAC name is ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine.

Molecular Properties

Compound Nameethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine
PubChem CID145056883
Molecular FormulaC31H43F3N2
Molecular Weight500.69 g/mol
Exact Mass500.34
IUPAC Nameethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(CCc2ccc(CC)cc2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C29H37F3N2.C2H6/c1-5-20(4)28(27-9-8-18-33-27)34-26(7-3)24-17-16-23(25(19-24)29(30,31)32)15-14-22-12-10-21(6-2)11-13-22;1-2/h7,10-13,16-17,19-20,27,33H,5-6,8-9,14-15,18H2,1-4H3;1-2H3/b26-7-,34-28-;
InChIKeyXWVHERJKYYEFIS-FLNOQWLJSA-N
XLogP8.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70294377
N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine
CID 70606759
(1R,2S)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-pyrrolidin-1-ylcyclohexan-1-amine
CID 88060965
2-N-methyl-1-phenyl-1-N-[1-(3H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]prop-2-ene-1,2-diamine
CID 89284743
[4-[3-Methylidene-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]cyclohexyl]methanamine
CID 89377880
(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90237987
(2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90238141
N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90238215
(2R)-4-(3,4-dimethylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 117793526
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine
CID 123189535
N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1-pyrrolidin-2-ylethanimine
CID 123256396
2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine
CID 123297049

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine?
The IUPAC name of ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine (CID 145056883) is ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine.
What is the SMILES notation for ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine?
The canonical SMILES for ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine is C/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(CCc2ccc(CC)cc2)c(C(F)(F)F)c1.CC.
What is the InChIKey of ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine?
The InChIKey is XWVHERJKYYEFIS-FLNOQWLJSA-N. The full InChI is InChI=1S/C29H37F3N2.C2H6/c1-5-20(4)28(27-9-8-18-33-27)34-26(7-3)24-17-16-23(25(19-24)29(30,31)32)15-14-22-12-10-21(6-2)11-13-22;1-2/h7,10-13,16-17,19-20,27,33H,5-6,8-9,14-15,18H2,1-4H3;1-2H3/b26-7-,34-28-;.
What are the key properties of ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine?
ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine has a molecular weight of 500.69 g/mol, XLogP of 8.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine is sourced from PubChem (CID 145056883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).