5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C22H16F4N2O — CID 178059663

IUPAC5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c1cccc2-c1cncc(Cc2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16F4N2O/c23-17-9-13(8-16(10-17)22(24,25)26)6-14-7-15(12-27-11-14)18-2-1-3-20-19(18)4-5-28-21(20)29/h1-3,7-12H,4-6H2,(H,28,29)
InChIKeyBRMBRJDILKURIA-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.78
Rot. Bonds3

About 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 178059663) has the molecular formula C22H16F4N2O and a molecular weight of 400.38 g/mol. Its IUPAC name is 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID178059663
Molecular FormulaC22H16F4N2O
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c1cccc2-c1cncc(Cc2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16F4N2O/c23-17-9-13(8-16(10-17)22(24,25)26)6-14-7-15(12-27-11-14)18-2-1-3-20-19(18)4-5-28-21(20)29/h1-3,7-12H,4-6H2,(H,28,29)
InChIKeyBRMBRJDILKURIA-UHFFFAOYSA-N
XLogP4.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-2H-2,6-naphthyridin-1-one;4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059829
1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one
CID 156735400
4-(5-methyl-3-pyridinyl)-2,3-dihydroisoindol-1-one
CID 175996410
8-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3H-1,2,3-benzotriazin-4-one
CID 178059717
N-[(2R)-2,3-dihydroxypropyl]-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide
CID 122654896
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride
CID 25206442
3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 154688070
1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 156735505
5-[6-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-2,6-naphthyridin-1-one
CID 178059679
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one
CID 162739813
1-[2-[[3-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one
CID 156735263
2-pyridin-3-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387424

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 178059663) is 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2c1cccc2-c1cncc(Cc2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BRMBRJDILKURIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O/c23-17-9-13(8-16(10-17)22(24,25)26)6-14-7-15(12-27-11-14)18-2-1-3-20-19(18)4-5-28-21(20)29/h1-3,7-12H,4-6H2,(H,28,29).
What are the key properties of 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 400.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 178059663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).