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

C27H32F3N3O2 — CID 138713660

IUPAC1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)C2COC[C@H](N3CCCC3)C21
InChIInChI=1S/C27H32F3N3O2/c28-27(29,30)22-10-6-9-21(15-22)16-25(34)33-14-13-32(17-20-7-2-1-3-8-20)24-19-35-18-23(26(24)33)31-11-4-5-12-31/h1-3,6-10,15,23-24,26H,4-5,11-14,16-19H2/t23-,24?,26?/m0/s1
InChIKeyBYWKIKFGKPYHSN-JHUWLELGSA-N
MW487.57 g/mol
LogP3.82
Rot. Bonds5

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-[3-(trifluoromethyl)phenyl]ethanone

1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 138713660) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 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-[3-(trifluoromethyl)phenyl]ethanone.

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-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID138713660
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
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-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)C2COC[C@H](N3CCCC3)C21
InChIInChI=1S/C27H32F3N3O2/c28-27(29,30)22-10-6-9-21(15-22)16-25(34)33-14-13-32(17-20-7-2-1-3-8-20)24-19-35-18-23(26(24)33)31-11-4-5-12-31/h1-3,6-10,15,23-24,26H,4-5,11-14,16-19H2/t23-,24?,26?/m0/s1
InChIKeyBYWKIKFGKPYHSN-JHUWLELGSA-N
XLogP3.82
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.82
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-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 138713275
1-[(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 138713256
1-[(4aR,8S,8aS)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 158912756
N-[(3S,4S)-4-piperidin-1-yloxolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 133266900
1-(4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 68777946
1-[(8R,8aR)-4-(pyridin-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 155379064
(4aR,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-2,3,4,4a,5,6,8,8a-octahydropyrano[3,4-b]pyridine;1-[(4aR,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-2,3,4,4a,5,6,8,8a-octahydropyrano[3,4-b]pyridin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;methane;2-(3-methylphenyl)acetyl chloride
CID 160658283
1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol
CID 159572759
1-[(4aS,8aR)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 165381939
2-[(4aS,8R,8aR)-1-[2-(3,4-dichlorophenyl)acetyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-4-yl]acetamide
CID 167684044
1-[(4aS,8aR)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 167640503
1-[(8R,8aR)-4-(1,2,4-oxadiazol-3-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 155378899

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-[3-(trifluoromethyl)phenyl]ethanone?
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-[3-(trifluoromethyl)phenyl]ethanone (CID 138713660) 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-[3-(trifluoromethyl)phenyl]ethanone.
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-[3-(trifluoromethyl)phenyl]ethanone?
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-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)C2COC[C@H](N3CCCC3)C21.
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-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BYWKIKFGKPYHSN-JHUWLELGSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c28-27(29,30)22-10-6-9-21(15-22)16-25(34)33-14-13-32(17-20-7-2-1-3-8-20)24-19-35-18-23(26(24)33)31-11-4-5-12-31/h1-3,6-10,15,23-24,26H,4-5,11-14,16-19H2/t23-,24?,26?/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-[3-(trifluoromethyl)phenyl]ethanone?
1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 487.57 g/mol, XLogP of 3.82, 5 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-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 138713660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).