2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

C21H17F3N2O — CID 11854407

IUPAC2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCc1cc2c(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cccc2cn1
InChIInChI=1S/C21H17F3N2O/c1-13-10-15(8-9-21(22,23)24)6-7-17(13)20(27)26-19-5-3-4-16-12-25-14(2)11-18(16)19/h3-12H,1-2H3,(H,26,27)/b9-8+
InChIKeyOJJVQTRXGSEHRZ-CMDGGOBGSA-N
MW370.37 g/mol
LogP5.68
Rot. Bonds3

About 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (PubChem CID 11854407) has the molecular formula C21H17F3N2O and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
PubChem CID11854407
Molecular FormulaC21H17F3N2O
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCc1cc2c(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cccc2cn1
InChIInChI=1S/C21H17F3N2O/c1-13-10-15(8-9-21(22,23)24)6-7-17(13)20(27)26-19-5-3-4-16-12-25-14(2)11-18(16)19/h3-12H,1-2H3,(H,26,27)/b9-8+
InChIKeyOJJVQTRXGSEHRZ-CMDGGOBGSA-N
XLogP5.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-quinolin-8-yl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704218
N-(2,3-dihydro-1H-inden-4-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704570
2-methyl-N-(1,5-naphthyridin-3-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68703609
N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68719665
N-(7-amino-1,8-naphthyridin-2-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 143533156
N-[7-(hydroxymethyl)quinolin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 24803060
2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 74319750
N-(6-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 87544312
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 24803231
1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 11725268
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 68952643

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The IUPAC name of 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (CID 11854407) is 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.
What is the SMILES notation for 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The canonical SMILES for 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is Cc1cc2c(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cccc2cn1.
What is the InChIKey of 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The InChIKey is OJJVQTRXGSEHRZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H17F3N2O/c1-13-10-15(8-9-21(22,23)24)6-7-17(13)20(27)26-19-5-3-4-16-12-25-14(2)11-18(16)19/h3-12H,1-2H3,(H,26,27)/b9-8+.
What are the key properties of 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide has a molecular weight of 370.37 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is sourced from PubChem (CID 11854407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).