N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane

C21H22ClF3N2O — CID 158947271

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane
SMILESC.C=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1CC
InChIInChI=1S/C20H18ClF3N2O.CH4/c1-3-26-12(2)14-8-4-5-9-15(14)18(26)19(27)25-11-13-7-6-10-16(17(13)21)20(22,23)24;/h4-10,18H,2-3,11H2,1H3,(H,25,27);1H4
InChIKeyJKZAIONOZSVNLZ-UHFFFAOYSA-N
MW410.87 g/mol
LogP5.66
Rot. Bonds4

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane (PubChem CID 158947271) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane
PubChem CID158947271
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane
SMILESC.C=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1CC
InChIInChI=1S/C20H18ClF3N2O.CH4/c1-3-26-12(2)14-8-4-5-9-15(14)18(26)19(27)25-11-13-7-6-10-16(17(13)21)20(22,23)24;/h4-10,18H,2-3,11H2,1H3,(H,25,27);1H4
InChIKeyJKZAIONOZSVNLZ-UHFFFAOYSA-N
XLogP5.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865008
N-[2-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 44453565
2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-N-methyl-1,3-dihydroisoindole-5-carboxamide;hydrochloride
CID 156013876
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]propan-1-one;dihydrochloride
CID 156016360
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide
CID 24944533
N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 25029943
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 25029944
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-(2,2-dimethylpropyl)-5-oxoprolinamide
CID 67460075
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-(1-methylethyl)-5-oxoprolinamide
CID 67460667
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67461764
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-5-oxo-1-(phenylmethyl)-D-prolinamide
CID 67463195
(2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140029

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane (CID 158947271) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane is C.C=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1CC.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane?
The InChIKey is JKZAIONOZSVNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O.CH4/c1-3-26-12(2)14-8-4-5-9-15(14)18(26)19(27)25-11-13-7-6-10-16(17(13)21)20(22,23)24;/h4-10,18H,2-3,11H2,1H3,(H,25,27);1H4.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane has a molecular weight of 410.87 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane is sourced from PubChem (CID 158947271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).