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

C19H17F3N2O4 — CID 90863799

IUPAC4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@H](CO)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H17F3N2O4/c1-17-6-10(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)11-4-3-9(7-23)12(5-11)19(20,21)22/h3-5,10,25-27H,6,8H2,1-2H3/t10-,17?,18?/m1/s1
InChIKeyJWSVDUFVWQXHHV-BXUAKQIJSA-N
MW394.35 g/mol
LogP3.25
Rot. Bonds2

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

4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90863799) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90863799
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@H](CO)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H17F3N2O4/c1-17-6-10(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)11-4-3-9(7-23)12(5-11)19(20,21)22/h3-5,10,25-27H,6,8H2,1-2H3/t10-,17?,18?/m1/s1
InChIKeyJWSVDUFVWQXHHV-BXUAKQIJSA-N
XLogP3.25
TPSA98.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90863799) is 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12C[C@H](CO)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JWSVDUFVWQXHHV-BXUAKQIJSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-17-6-10(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)11-4-3-9(7-23)12(5-11)19(20,21)22/h3-5,10,25-27H,6,8H2,1-2H3/t10-,17?,18?/m1/s1.
What are the key properties of 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 394.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-1,3-dihydroxy-5-(hydroxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90863799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).