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

C31H39F3N2 — CID 145378471

IUPACethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(C#Cc2ccc(CC)cc2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C29H33F3N2.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,5-6,8-9,18H2,1-4H3;1-2H3/b26-7-,34-28-;
InChIKeyQSGMSIHTNNHFFI-FLNOQWLJSA-N
MW496.66 g/mol
LogP8.29
Rot. Bonds6

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

ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine (PubChem CID 145378471) has the molecular formula C31H39F3N2 and a molecular weight of 496.66 g/mol. Its IUPAC name is ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-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)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine
PubChem CID145378471
Molecular FormulaC31H39F3N2
Molecular Weight496.66 g/mol
Exact Mass496.31
IUPAC Nameethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(C#Cc2ccc(CC)cc2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C29H33F3N2.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,5-6,8-9,18H2,1-4H3;1-2H3/b26-7-,34-28-;
InChIKeyQSGMSIHTNNHFFI-FLNOQWLJSA-N
XLogP8.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90237987
N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90238215
N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine
CID 91341984
N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1-pyrrolidin-2-ylethanimine
CID 123256396
N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine
CID 123405358
N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine
CID 129275940
2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine
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N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide
CID 131981163
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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-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)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine (CID 145378471) is ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-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)ethynyl]-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)ethynyl]-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(C#Cc2ccc(CC)cc2)c(C(F)(F)F)c1.CC.
What is the InChIKey of ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine?
The InChIKey is QSGMSIHTNNHFFI-FLNOQWLJSA-N. The full InChI is InChI=1S/C29H33F3N2.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,5-6,8-9,18H2,1-4H3;1-2H3/b26-7-,34-28-;.
What are the key properties of ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine?
ethane;N-[(Z)-1-[4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine has a molecular weight of 496.66 g/mol, XLogP of 8.29, 6 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)ethynyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine is sourced from PubChem (CID 145378471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).