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

C21H30F3N3O2 — CID 166710524

IUPAC1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
SMILESNCCCCC[C@H]1COC[C@@H]2[C@@H]1N(C(=O)C(F)(F)F)CCN2Cc1ccccc1
InChIInChI=1S/C21H30F3N3O2/c22-21(23,24)20(28)27-12-11-26(13-16-7-3-1-4-8-16)18-15-29-14-17(19(18)27)9-5-2-6-10-25/h1,3-4,7-8,17-19H,2,5-6,9-15,25H2/t17-,18+,19+/m0/s1
InChIKeyREHMEJSSPKZLBW-IPMKNSEASA-N
MW413.48 g/mol
LogP2.80
Rot. Bonds7

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

1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 166710524) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID166710524
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
SMILESNCCCCC[C@H]1COC[C@@H]2[C@@H]1N(C(=O)C(F)(F)F)CCN2Cc1ccccc1
InChIInChI=1S/C21H30F3N3O2/c22-21(23,24)20(28)27-12-11-26(13-16-7-3-1-4-8-16)18-15-29-14-17(19(18)27)9-5-2-6-10-25/h1,3-4,7-8,17-19H,2,5-6,9-15,25H2/t17-,18+,19+/m0/s1
InChIKeyREHMEJSSPKZLBW-IPMKNSEASA-N
XLogP2.80
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone (CID 166710524) is 1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-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-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone is NCCCCC[C@H]1COC[C@@H]2[C@@H]1N(C(=O)C(F)(F)F)CCN2Cc1ccccc1.
What is the InChIKey of 1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is REHMEJSSPKZLBW-IPMKNSEASA-N. The full InChI is InChI=1S/C21H30F3N3O2/c22-21(23,24)20(28)27-12-11-26(13-16-7-3-1-4-8-16)18-15-29-14-17(19(18)27)9-5-2-6-10-25/h1,3-4,7-8,17-19H,2,5-6,9-15,25H2/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 413.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 166710524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).