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

C18H26F3N3O2 — CID 170369387

IUPAC(3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCc1nc(OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)cc(C(F)(F)F)n1
InChIInChI=1S/C18H26F3N3O2/c1-12(2)26-11-17-6-4-8-24(17)14(5-7-17)10-25-16-9-15(18(19,20)21)22-13(3)23-16/h9,12,14H,4-8,10-11H2,1-3H3/t14-,17-/m0/s1
InChIKeyTZRNBCRIIMGXNR-YOEHRIQHSA-N
MW373.42 g/mol
LogP3.60
Rot. Bonds6

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

(3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170369387) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170369387
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name(3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCc1nc(OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)cc(C(F)(F)F)n1
InChIInChI=1S/C18H26F3N3O2/c1-12(2)26-11-17-6-4-8-24(17)14(5-7-17)10-25-16-9-15(18(19,20)21)22-13(3)23-16/h9,12,14H,4-8,10-11H2,1-3H3/t14-,17-/m0/s1
InChIKeyTZRNBCRIIMGXNR-YOEHRIQHSA-N
XLogP3.60
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8S)-3-[[2-methyl-6-(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-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170369387) is (3S,8S)-3-[[2-methyl-6-(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-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is Cc1nc(OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)cc(C(F)(F)F)n1.
What is the InChIKey of (3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is TZRNBCRIIMGXNR-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-12(2)26-11-17-6-4-8-24(17)14(5-7-17)10-25-16-9-15(18(19,20)21)22-13(3)23-16/h9,12,14H,4-8,10-11H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of (3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 373.42 g/mol, XLogP of 3.60, 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-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170369387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).