(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C18H23F6N3O2 — CID 169255061

IUPAC(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1cc(C(F)(F)F)nc(C(F)(F)F)n1)CC2
InChIInChI=1S/C18H23F6N3O2/c1-11(2)29-10-16-5-3-7-27(16)12(4-6-16)9-28-14-8-13(17(19,20)21)25-15(26-14)18(22,23)24/h8,11-12H,3-7,9-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyDBHYPGMYXLZCBY-LRDDRELGSA-N
MW427.39 g/mol
LogP4.32
Rot. Bonds6

About (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169255061) has the molecular formula C18H23F6N3O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169255061
Molecular FormulaC18H23F6N3O2
Molecular Weight427.39 g/mol
Exact Mass427.17
IUPAC Name(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1cc(C(F)(F)F)nc(C(F)(F)F)n1)CC2
InChIInChI=1S/C18H23F6N3O2/c1-11(2)29-10-16-5-3-7-27(16)12(4-6-16)9-28-14-8-13(17(19,20)21)25-15(26-14)18(22,23)24/h8,11-12H,3-7,9-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyDBHYPGMYXLZCBY-LRDDRELGSA-N
XLogP4.32
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169255061) is (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1[C@H](COc1cc(C(F)(F)F)nc(C(F)(F)F)n1)CC2.
What is the InChIKey of (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is DBHYPGMYXLZCBY-LRDDRELGSA-N. The full InChI is InChI=1S/C18H23F6N3O2/c1-11(2)29-10-16-5-3-7-27(16)12(4-6-16)9-28-14-8-13(17(19,20)21)25-15(26-14)18(22,23)24/h8,11-12H,3-7,9-10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 427.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169255061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).