2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one

C27H23F3N2O — CID 20709622

IUPAC2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one
SMILESCN1CC2C(Cc3ccccc3C2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1=O
InChIInChI=1S/C27H23F3N2O/c1-32-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h2-13,15,23-25H,14,16H2,1H3/b12-11+
InChIKeySOEUGJZNVXMHHN-VAWYXSNFSA-N
MW448.49 g/mol
LogP5.82
Rot. Bonds3

About 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one

2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one (PubChem CID 20709622) has the molecular formula C27H23F3N2O and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one.

Molecular Properties

Compound Name2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one
PubChem CID20709622
Molecular FormulaC27H23F3N2O
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one
SMILESCN1CC2C(Cc3ccccc3C2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1=O
InChIInChI=1S/C27H23F3N2O/c1-32-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h2-13,15,23-25H,14,16H2,1H3/b12-11+
InChIKeySOEUGJZNVXMHHN-VAWYXSNFSA-N
XLogP5.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
CID 123273508
(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90816549
(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 23641885
10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 66933169
(1R)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
CID 10299088
(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3,5-dione
CID 161332779
(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione
CID 59975456
bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione
CID 159481197
1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
CID 123849530
(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione
CID 71010504
1-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-3-methylurea
CID 58939086
(3R)-4-fluoro-3-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one
CID 54192466

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one?
The IUPAC name of 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one (CID 20709622) is 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one.
What is the SMILES notation for 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one?
The canonical SMILES for 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one is CN1CC2C(Cc3ccccc3C2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1=O.
What is the InChIKey of 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one?
The InChIKey is SOEUGJZNVXMHHN-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H23F3N2O/c1-32-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h2-13,15,23-25H,14,16H2,1H3/b12-11+.
What are the key properties of 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one?
2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one has a molecular weight of 448.49 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one is sourced from PubChem (CID 20709622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).