(8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

C17H24F3N3O2 — CID 170368685

IUPAC(8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1C(COc1cncc(C(F)(F)F)n1)CC2
InChIInChI=1S/C17H24F3N3O2/c1-12(2)25-11-16-5-3-7-23(16)13(4-6-16)10-24-15-9-21-8-14(22-15)17(18,19)20/h8-9,12-13H,3-7,10-11H2,1-2H3/t13?,16-/m0/s1
InChIKeyLJFNLSNCZAINEB-VYIIXAMBSA-N
MW359.39 g/mol
LogP3.30
Rot. Bonds6

About (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

(8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170368685) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170368685
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name(8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1C(COc1cncc(C(F)(F)F)n1)CC2
InChIInChI=1S/C17H24F3N3O2/c1-12(2)25-11-16-5-3-7-23(16)13(4-6-16)10-24-15-9-21-8-14(22-15)17(18,19)20/h8-9,12-13H,3-7,10-11H2,1-2H3/t13?,16-/m0/s1
InChIKeyLJFNLSNCZAINEB-VYIIXAMBSA-N
XLogP3.30
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 170368685) is (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1C(COc1cncc(C(F)(F)F)n1)CC2.
What is the InChIKey of (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is LJFNLSNCZAINEB-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-12(2)25-11-16-5-3-7-23(16)13(4-6-16)10-24-15-9-21-8-14(22-15)17(18,19)20/h8-9,12-13H,3-7,10-11H2,1-2H3/t13?,16-/m0/s1.
What are the key properties of (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 359.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170368685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).