4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C26H20F3N3O4 — CID 90737486

IUPAC4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C[C@@H](COc3ccc(C#N)cc3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H20F3N3O4/c1-24-10-16(13-35-18-7-3-14(11-30)4-8-18)25(2,36-24)21-20(24)22(33)32(23(21)34)17-6-5-15(12-31)19(9-17)26(27,28)29/h3-9,16,33-34H,10,13H2,1-2H3/t16-,24+,25-/m0/s1
InChIKeyZVVRQECXRHSOBC-CSKMKTBNSA-N
MW495.46 g/mol
LogP5.21
Rot. Bonds4

About 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90737486) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90737486
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C[C@@H](COc3ccc(C#N)cc3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H20F3N3O4/c1-24-10-16(13-35-18-7-3-14(11-30)4-8-18)25(2,36-24)21-20(24)22(33)32(23(21)34)17-6-5-15(12-31)19(9-17)26(27,28)29/h3-9,16,33-34H,10,13H2,1-2H3/t16-,24+,25-/m0/s1
InChIKeyZVVRQECXRHSOBC-CSKMKTBNSA-N
XLogP5.21
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-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-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90737486) is 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12C[C@@H](COc3ccc(C#N)cc3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZVVRQECXRHSOBC-CSKMKTBNSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-24-10-16(13-35-18-7-3-14(11-30)4-8-18)25(2,36-24)21-20(24)22(33)32(23(21)34)17-6-5-15(12-31)19(9-17)26(27,28)29/h3-9,16,33-34H,10,13H2,1-2H3/t16-,24+,25-/m0/s1.
What are the key properties of 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 495.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90737486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).