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

C19H25F6N3O2 — CID 170369259

IUPAC(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)(C)OC[C@@]12CCCN1[C@H](COc1cc(C(F)(F)F)nc(C(F)(F)F)n1)CC2
InChIInChI=1S/C19H25F6N3O2/c1-16(2,3)30-11-17-6-4-8-28(17)12(5-7-17)10-29-14-9-13(18(20,21)22)26-15(27-14)19(23,24)25/h9,12H,4-8,10-11H2,1-3H3/t12-,17-/m0/s1
InChIKeySGHWNOJJQJQBRP-SJCJKPOMSA-N
MW441.42 g/mol
LogP4.71
Rot. Bonds5

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

(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170369259) has the molecular formula C19H25F6N3O2 and a molecular weight of 441.42 g/mol. Its IUPAC name is (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170369259
Molecular FormulaC19H25F6N3O2
Molecular Weight441.42 g/mol
Exact Mass441.19
IUPAC Name(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)(C)OC[C@@]12CCCN1[C@H](COc1cc(C(F)(F)F)nc(C(F)(F)F)n1)CC2
InChIInChI=1S/C19H25F6N3O2/c1-16(2,3)30-11-17-6-4-8-28(17)12(5-7-17)10-29-14-9-13(18(20,21)22)26-15(27-14)19(23,24)25/h9,12H,4-8,10-11H2,1-3H3/t12-,17-/m0/s1
InChIKeySGHWNOJJQJQBRP-SJCJKPOMSA-N
XLogP4.71
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-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-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 170369259) is (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-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-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)(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-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is SGHWNOJJQJQBRP-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H25F6N3O2/c1-16(2,3)30-11-17-6-4-8-28(17)12(5-7-17)10-29-14-9-13(18(20,21)22)26-15(27-14)19(23,24)25/h9,12H,4-8,10-11H2,1-3H3/t12-,17-/m0/s1.
What are the key properties of (3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 441.42 g/mol, XLogP of 4.71, 5 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-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170369259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).