[(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C23H31F3N2O4 — CID 127022392

IUPAC[(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@@H]21)N1CCCC1
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-21(23-11-4-5-12-23)18-10-15-25-20-9-14-22(16-19(18)20)13-8-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-3,6-7,18-20H,4-5,8-16H2;(H,6,7)/t18-,19-,20-;/m1./s1
InChIKeyWQIGDVKPSSSHSI-DEXIKXDTSA-N
MW456.51 g/mol
LogP3.21
Rot. Bonds4

About [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022392) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022392
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name[(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@@H]21)N1CCCC1
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-21(23-11-4-5-12-23)18-10-15-25-20-9-14-22(16-19(18)20)13-8-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-3,6-7,18-20H,4-5,8-16H2;(H,6,7)/t18-,19-,20-;/m1./s1
InChIKeyWQIGDVKPSSSHSI-DEXIKXDTSA-N
XLogP3.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022392) is [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@@H]21)N1CCCC1.
What is the InChIKey of [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WQIGDVKPSSSHSI-DEXIKXDTSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c24-21(23-11-4-5-12-23)18-10-15-25-20-9-14-22(16-19(18)20)13-8-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-3,6-7,18-20H,4-5,8-16H2;(H,6,7)/t18-,19-,20-;/m1./s1.
What are the key properties of [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).