(5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C16H14ClF3N2O4 — CID 91589631

IUPAC(5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESCC12C[C@@H](O)C(C)(O1)c1c2c(O)n(-c2cnc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H14ClF3N2O4/c1-14-4-8(23)15(2,26-14)10-9(14)12(24)22(13(10)25)6-3-7(16(18,19)20)11(17)21-5-6/h3,5,8,23-25H,4H2,1-2H3/t8-,14?,15?/m1/s1
InChIKeyKGVMWISNZDZSNA-IQECSYOGSA-N
MW390.75 g/mol
LogP3.18
Rot. Bonds1

About (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 91589631) has the molecular formula C16H14ClF3N2O4 and a molecular weight of 390.75 g/mol. Its IUPAC name is (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID91589631
Molecular FormulaC16H14ClF3N2O4
Molecular Weight390.75 g/mol
Exact Mass390.06
IUPAC Name(5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESCC12C[C@@H](O)C(C)(O1)c1c2c(O)n(-c2cnc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H14ClF3N2O4/c1-14-4-8(23)15(2,26-14)10-9(14)12(24)22(13(10)25)6-3-7(16(18,19)20)11(17)21-5-6/h3,5,8,23-25H,4H2,1-2H3/t8-,14?,15?/m1/s1
InChIKeyKGVMWISNZDZSNA-IQECSYOGSA-N
XLogP3.18
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 91589631) is (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is CC12C[C@@H](O)C(C)(O1)c1c2c(O)n(-c2cnc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is KGVMWISNZDZSNA-IQECSYOGSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4/c1-14-4-8(23)15(2,26-14)10-9(14)12(24)22(13(10)25)6-3-7(16(18,19)20)11(17)21-5-6/h3,5,8,23-25H,4H2,1-2H3/t8-,14?,15?/m1/s1.
What are the key properties of (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 390.75 g/mol, XLogP of 3.18, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 91589631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).