[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid

C21H27F3N2O5 — CID 127023988

IUPAC[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-19(15-5-2-1-3-6-15)21-13-16-7-4-10-24-18(16)17(14-21)20-8-11-23-12-9-20;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeyWDDSXIJNVXJQQX-RXQQAGQTSA-N
MW444.45 g/mol
LogP2.27
Rot. Bonds2

About [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid

[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023988) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023988
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-19(15-5-2-1-3-6-15)21-13-16-7-4-10-24-18(16)17(14-21)20-8-11-23-12-9-20;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeyWDDSXIJNVXJQQX-RXQQAGQTSA-N
XLogP2.27
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 127023988) is [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1.
What is the InChIKey of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WDDSXIJNVXJQQX-RXQQAGQTSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c22-19(15-5-2-1-3-6-15)21-13-16-7-4-10-24-18(16)17(14-21)20-8-11-23-12-9-20;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16-,17+,18-;/m0./s1.
What are the key properties of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).