4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C27H25F4N3O3 — CID 90722459

IUPAC4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN(CC[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O)Cc1ccc(F)cc1
InChIInChI=1S/C27H25F4N3O3/c1-25-9-10-26(37-25,11-12-33(2)15-16-3-6-18(28)7-4-16)22-21(25)23(35)34(24(22)36)19-8-5-17(14-32)20(13-19)27(29,30)31/h3-8,13,35-36H,9-12,15H2,1-2H3/t25-,26-/m1/s1
InChIKeyAPUAQBQXBBHWFZ-CLJLJLNGSA-N
MW515.51 g/mol
LogP5.67
Rot. Bonds6

About 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90722459) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90722459
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Name4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN(CC[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O)Cc1ccc(F)cc1
InChIInChI=1S/C27H25F4N3O3/c1-25-9-10-26(37-25,11-12-33(2)15-16-3-6-18(28)7-4-16)22-21(25)23(35)34(24(22)36)19-8-5-17(14-32)20(13-19)27(29,30)31/h3-8,13,35-36H,9-12,15H2,1-2H3/t25-,26-/m1/s1
InChIKeyAPUAQBQXBBHWFZ-CLJLJLNGSA-N
XLogP5.67
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90722459) is 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CN(CC[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O)Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is APUAQBQXBBHWFZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-25-9-10-26(37-25,11-12-33(2)15-16-3-6-18(28)7-4-16)22-21(25)23(35)34(24(22)36)19-8-5-17(14-32)20(13-19)27(29,30)31/h3-8,13,35-36H,9-12,15H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 515.51 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90722459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).