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

C20H20ClF3N2O — CID 158193056

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane
SMILESC.C=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1C
InChIInChI=1S/C19H16ClF3N2O.CH4/c1-11-13-7-3-4-8-14(13)17(25(11)2)18(26)24-10-12-6-5-9-15(16(12)20)19(21,22)23;/h3-9,17H,1,10H2,2H3,(H,24,26);1H4
InChIKeyFZZRRWYTCZXION-UHFFFAOYSA-N
MW396.84 g/mol
LogP5.27
Rot. Bonds3

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane (PubChem CID 158193056) has the molecular formula C20H20ClF3N2O and a molecular weight of 396.84 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane
PubChem CID158193056
Molecular FormulaC20H20ClF3N2O
Molecular Weight396.84 g/mol
Exact Mass396.12
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane
SMILESC.C=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1C
InChIInChI=1S/C19H16ClF3N2O.CH4/c1-11-13-7-3-4-8-14(13)17(25(11)2)18(26)24-10-12-6-5-9-15(16(12)20)19(21,22)23;/h3-9,17H,1,10H2,2H3,(H,24,26);1H4
InChIKeyFZZRRWYTCZXION-UHFFFAOYSA-N
XLogP5.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.84
LogP ≤ 55.27
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-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane (CID 158193056) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane is C.C=C1c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2Cl)N1C.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane?
The InChIKey is FZZRRWYTCZXION-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O.CH4/c1-11-13-7-3-4-8-14(13)17(25(11)2)18(26)24-10-12-6-5-9-15(16(12)20)19(21,22)23;/h3-9,17H,1,10H2,2H3,(H,24,26);1H4.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane has a molecular weight of 396.84 g/mol, XLogP of 5.27, 3 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-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane is sourced from PubChem (CID 158193056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).