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

C18H14ClF3N2O4 — CID 90730103

IUPAC4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@@H](Cl)[C@H]2O
InChIInChI=1S/C18H14ClF3N2O4/c1-16-10-11(17(2,28-16)13(25)12(16)19)15(27)24(14(10)26)8-4-3-7(6-23)9(5-8)18(20,21)22/h3-5,12-13,25-27H,1-2H3/t12-,13+,16+,17-/m0/s1
InChIKeyTYCRDRDHINLQBN-IXKJSCDLSA-N
MW414.77 g/mol
LogP3.22
Rot. Bonds1

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

4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90730103) has the molecular formula C18H14ClF3N2O4 and a molecular weight of 414.77 g/mol. Its IUPAC name is 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90730103
Molecular FormulaC18H14ClF3N2O4
Molecular Weight414.77 g/mol
Exact Mass414.06
IUPAC Name4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@@H](Cl)[C@H]2O
InChIInChI=1S/C18H14ClF3N2O4/c1-16-10-11(17(2,28-16)13(25)12(16)19)15(27)24(14(10)26)8-4-3-7(6-23)9(5-8)18(20,21)22/h3-5,12-13,25-27H,1-2H3/t12-,13+,16+,17-/m0/s1
InChIKeyTYCRDRDHINLQBN-IXKJSCDLSA-N
XLogP3.22
TPSA98.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.77
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-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-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90730103) is 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@@H](Cl)[C@H]2O.
What is the InChIKey of 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is TYCRDRDHINLQBN-IXKJSCDLSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4/c1-16-10-11(17(2,28-16)13(25)12(16)19)15(27)24(14(10)26)8-4-3-7(6-23)9(5-8)18(20,21)22/h3-5,12-13,25-27H,1-2H3/t12-,13+,16+,17-/m0/s1.
What are the key properties of 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 414.77 g/mol, XLogP of 3.22, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,6S,7S)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90730103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).