6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C23H19F3N4O — CID 165378602

IUPAC6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O
InChIInChI=1S/C23H19F3N4O/c1-3-13-7-18-19(20(8-13)23(24,25)26)11-30(22(18)31)15-6-4-5-14(9-15)16-10-17(16)21-28-27-12-29(21)2/h3-9,12,16-17H,1,10-11H2,2H3/t16-,17-/m1/s1
InChIKeyINOWMXCDRGLECX-IAGOWNOFSA-N
MW424.43 g/mol
LogP4.91
Rot. Bonds4

About 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165378602) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165378602
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O
InChIInChI=1S/C23H19F3N4O/c1-3-13-7-18-19(20(8-13)23(24,25)26)11-30(22(18)31)15-6-4-5-14(9-15)16-10-17(16)21-28-27-12-29(21)2/h3-9,12,16-17H,1,10-11H2,2H3/t16-,17-/m1/s1
InChIKeyINOWMXCDRGLECX-IAGOWNOFSA-N
XLogP4.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360790
6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178119557
2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178120068
2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 178119762
2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361127
2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 167421229
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435214
6-bromo-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349728
6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 150585163
6-acetyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350174
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-[(3R)-piperidin-3-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350549
6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 162574106

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165378602) is 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O.
What is the InChIKey of 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is INOWMXCDRGLECX-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-3-13-7-18-19(20(8-13)23(24,25)26)11-30(22(18)31)15-6-4-5-14(9-15)16-10-17(16)21-28-27-12-29(21)2/h3-9,12,16-17H,1,10-11H2,2H3/t16-,17-/m1/s1.
What are the key properties of 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 424.43 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165378602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).