(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

C78H104ClF6N7O6 — CID 160658283

About (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

(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 (PubChem CID 160658283) has the molecular formula C78H104ClF6N7O6 and a molecular weight of 1385.17 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160658283
• Molecular Formula: C78H104ClF6N7O6
• Molecular Weight: 1385.17 g/mol
• Exact Mass: 1383.76
• IUPAC Name: (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
• SMILES: C.C.Cc1cccc(CC(=O)Cl)c1.O=C(Cc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccccc2)[C@@H]2COC[C@H](N3CCCC3)[C@@H]12.O=C(Cc1cccc(C(F)(F)F)c1)N1CCN[C@@H]2COC[C@H](N3CCCC3)[C@H]21.c1ccc(CN2CCC[C@H]3[C@H]2COC[C@@H]3N2CCCC2)cc1
• InChI: InChI=1S/C28H33F3N2O2.C20H26F3N3O2.C19H28N2O.C9H9ClO.2CH4/c29-28(30,31)22-10-6-9-21(15-22)16-26(34)23-11-14-33(17-20-7-2-1-3-8-20)25-19-35-18-24(27(23)25)32-12-4-5-13-32;21-20(22,23)15-5-3-4-14(10-15)11-18(27)26-9-6-24-16-12-28-13-17(19(16)26)25-7-1-2-8-25;1-2-7-16(8-3-1)13-21-12-6-9-17-18(14-22-15-19(17)21)20-10-4-5-11-20;1-7-3-2-4-8(5-7)6-9(10)11;;/h1-3,6-10,15,23-25,27H,4-5,11-14,16-19H2;3-5,10,16-17,19,24H,1-2,6-9,11-13H2;1-3,7-8,17-19H,4-6,9-15H2;2-5H,6H2,1H3;2*1H4/t23?,24-,25+,27+;16-,17+,19+;17-,18+,19-;;;/m011.../s1
• InChIKey: RLIJINUGNIDITD-QTBZLBBGSA-N
• XLogP: 13.07
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.17
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.C.Cc1cccc(CC(=O)Cl)c1.O=C(Cc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccccc2)[C@@H]2COC[C@H](N3CCCC3)[C@@H]12.O=C(Cc1cccc(C(F)(F)F)c1)N1CCN[C@@H]2COC[C@H](N3CCCC3)[C@H]21.c1ccc(CN2CCC[C@H]3[C@H]2COC[C@@H]3N2CCCC2)cc1.

What is the InChIKey of (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?

The InChIKey is RLIJINUGNIDITD-QTBZLBBGSA-N. The full InChI is InChI=1S/C28H33F3N2O2.C20H26F3N3O2.C19H28N2O.C9H9ClO.2CH4/c29-28(30,31)22-10-6-9-21(15-22)16-26(34)23-11-14-33(17-20-7-2-1-3-8-20)25-19-35-18-24(27(23)25)32-12-4-5-13-32;21-20(22,23)15-5-3-4-14(10-15)11-18(27)26-9-6-24-16-12-28-13-17(19(16)26)25-7-1-2-8-25;1-2-7-16(8-3-1)13-21-12-6-9-17-18(14-22-15-19(17)21)20-10-4-5-11-20;1-7-3-2-4-8(5-7)6-9(10)11;;/h1-3,6-10,15,23-25,27H,4-5,11-14,16-19H2;3-5,10,16-17,19,24H,1-2,6-9,11-13H2;1-3,7-8,17-19H,4-6,9-15H2;2-5H,6H2,1H3;2*1H4/t23?,24-,25+,27+;16-,17+,19+;17-,18+,19-;;;/m011.../s1.

What are the key properties of (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?

(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 has a molecular weight of 1385.17 g/mol, XLogP of 13.07, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160658283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).