3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile

C16H9F5N2O2 — CID 122515009

IUPAC3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2cnc(C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c1
InChIInChI=1S/C16H9F5N2O2/c17-8-1-7(5-22)2-9(3-8)25-12-6-23-15(16(19,20)21)13-10(12)4-11(18)14(13)24/h1-3,6,11,14,24H,4H2/t11-,14-/m1/s1
InChIKeyRSARYGHRLWSBIH-BXUZGUMPSA-N
MW356.25 g/mol
LogP3.83
Rot. Bonds2

About 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile

3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile (PubChem CID 122515009) has the molecular formula C16H9F5N2O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
PubChem CID122515009
Molecular FormulaC16H9F5N2O2
Molecular Weight356.25 g/mol
Exact Mass356.06
IUPAC Name3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2cnc(C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c1
InChIInChI=1S/C16H9F5N2O2/c17-8-1-7(5-22)2-9(3-8)25-12-6-23-15(16(19,20)21)13-10(12)4-11(18)14(13)24/h1-3,6,11,14,24H,4H2/t11-,14-/m1/s1
InChIKeyRSARYGHRLWSBIH-BXUZGUMPSA-N
XLogP3.83
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile (CID 122515009) is 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile is N#Cc1cc(F)cc(Oc2cnc(C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c1.
What is the InChIKey of 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile?
The InChIKey is RSARYGHRLWSBIH-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H9F5N2O2/c17-8-1-7(5-22)2-9(3-8)25-12-6-23-15(16(19,20)21)13-10(12)4-11(18)14(13)24/h1-3,6,11,14,24H,4H2/t11-,14-/m1/s1.
What are the key properties of 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile?
3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile has a molecular weight of 356.25 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 122515009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).