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

C16H14ClF3N2O4 — CID 91250558

IUPAC(4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESC[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2nccc(Cl)c2C(F)(F)F)c1O
InChIInChI=1S/C16H14ClF3N2O4/c1-14-5-7(23)15(2,26-14)10-9(14)12(24)22(13(10)25)11-8(16(18,19)20)6(17)3-4-21-11/h3-4,7,23-25H,5H2,1-2H3/t7-,14+,15-/m0/s1
InChIKeyLWYPKXUAWULGFB-OCUNPXILSA-N
MW390.75 g/mol
LogP3.18
Rot. Bonds1

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

(4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 91250558) has the molecular formula C16H14ClF3N2O4 and a molecular weight of 390.75 g/mol. Its IUPAC name is (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID91250558
Molecular FormulaC16H14ClF3N2O4
Molecular Weight390.75 g/mol
Exact Mass390.06
IUPAC Name(4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESC[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2nccc(Cl)c2C(F)(F)F)c1O
InChIInChI=1S/C16H14ClF3N2O4/c1-14-5-7(23)15(2,26-14)10-9(14)12(24)22(13(10)25)11-8(16(18,19)20)6(17)3-4-21-11/h3-4,7,23-25H,5H2,1-2H3/t7-,14+,15-/m0/s1
InChIKeyLWYPKXUAWULGFB-OCUNPXILSA-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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 91250558) is (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is C[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2nccc(Cl)c2C(F)(F)F)c1O.
What is the InChIKey of (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is LWYPKXUAWULGFB-OCUNPXILSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4/c1-14-5-7(23)15(2,26-14)10-9(14)12(24)22(13(10)25)11-8(16(18,19)20)6(17)3-4-21-11/h3-4,7,23-25H,5H2,1-2H3/t7-,14+,15-/m0/s1.
What are the key properties of (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-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 (4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 91250558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).