5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C20H20F3N3O4 — CID 91187989

IUPAC5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCCCO[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H20F3N3O4/c1-4-5-29-13-7-18(2)14-15(19(13,3)30-18)17(28)26(16(14)27)10-6-11(20(21,22)23)12(8-24)25-9-10/h6,9,13,27-28H,4-5,7H2,1-3H3/t13-,18+,19-/m0/s1
InChIKeyZKSHJABIELHOBU-BKTGTZMESA-N
MW423.39 g/mol
LogP3.83
Rot. Bonds4

About 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 91187989) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID91187989
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCCCO[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H20F3N3O4/c1-4-5-29-13-7-18(2)14-15(19(13,3)30-18)17(28)26(16(14)27)10-6-11(20(21,22)23)12(8-24)25-9-10/h6,9,13,27-28H,4-5,7H2,1-3H3/t13-,18+,19-/m0/s1
InChIKeyZKSHJABIELHOBU-BKTGTZMESA-N
XLogP3.83
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile with MolForge

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Related Compounds

2-(trifluoromethyl)-4-[(4R,5R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90727483
(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90769439
4-[(4S,5S,6R,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90779755
N-[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90801904
3-(trifluoromethyl)-5-[(4R,5R,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 90840664
2-(trifluoromethyl)-4-[(4R,5S,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90841402
2-(trifluoromethyl)-4-[(5S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90880399
4-[(5R,6R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90882209
5-[(4S,5S,7S)-1,3-dihydroxy-5-methoxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 90886345
[(4R,5R,7R)-2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
CID 90894921
5-[(4R,5S,7R)-1,3-dihydroxy-5-methoxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 90909836
4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90911651

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 91187989) is 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CCCO[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is ZKSHJABIELHOBU-BKTGTZMESA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-4-5-29-13-7-18(2)14-15(19(13,3)30-18)17(28)26(16(14)27)10-6-11(20(21,22)23)12(8-24)25-9-10/h6,9,13,27-28H,4-5,7H2,1-3H3/t13-,18+,19-/m0/s1.
What are the key properties of 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 423.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 91187989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).