1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone

C20H26F3N3O2 — CID 138713266

IUPAC1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2ccccc2)C2COC[C@H](N3CCCC3)C21)C(F)(F)F
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)19(27)26-11-10-25(12-15-6-2-1-3-7-15)17-14-28-13-16(18(17)26)24-8-4-5-9-24/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17?,18?/m0/s1
InChIKeyPAQNNPPCYJDQRZ-AOCRQIFASA-N
MW397.44 g/mol
LogP2.12
Rot. Bonds3

About 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone

1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 138713266) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID138713266
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2ccccc2)C2COC[C@H](N3CCCC3)C21)C(F)(F)F
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)19(27)26-11-10-25(12-15-6-2-1-3-7-15)17-14-28-13-16(18(17)26)24-8-4-5-9-24/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17?,18?/m0/s1
InChIKeyPAQNNPPCYJDQRZ-AOCRQIFASA-N
XLogP2.12
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone (CID 138713266) is 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(Cc2ccccc2)C2COC[C@H](N3CCCC3)C21)C(F)(F)F.
What is the InChIKey of 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is PAQNNPPCYJDQRZ-AOCRQIFASA-N. The full InChI is InChI=1S/C20H26F3N3O2/c21-20(22,23)19(27)26-11-10-25(12-15-6-2-1-3-7-15)17-14-28-13-16(18(17)26)24-8-4-5-9-24/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17?,18?/m0/s1.
What are the key properties of 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 397.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 138713266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).