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

C21H27F3N2O4 — CID 127023817

IUPAC[(4aS,8R,8aS)-8-pyrrolidin-1-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](N2CCCC2)C1
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-7-2-1-3-8-15)21-13-16-9-6-12-23-18(16)17(14-21)20-10-4-5-11-20;3-2(4,5)1(6)7/h1-3,7-8,16-18H,4-6,9-14H2;(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeyMCJYZCBCNXVCBP-RXQQAGQTSA-N
MW428.45 g/mol
LogP3.04
Rot. Bonds2

About [(4aS,8R,8aS)-8-pyrrolidin-1-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-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023817) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-pyrrolidin-1-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-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023817
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name[(4aS,8R,8aS)-8-pyrrolidin-1-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](N2CCCC2)C1
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-7-2-1-3-8-15)21-13-16-9-6-12-23-18(16)17(14-21)20-10-4-5-11-20;3-2(4,5)1(6)7/h1-3,7-8,16-18H,4-6,9-14H2;(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeyMCJYZCBCNXVCBP-RXQQAGQTSA-N
XLogP3.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8R,8aS)-8-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 127023817) is [(4aS,8R,8aS)-8-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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](N2CCCC2)C1.
What is the InChIKey of [(4aS,8R,8aS)-8-pyrrolidin-1-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 MCJYZCBCNXVCBP-RXQQAGQTSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-7-2-1-3-8-15)21-13-16-9-6-12-23-18(16)17(14-21)20-10-4-5-11-20;3-2(4,5)1(6)7/h1-3,7-8,16-18H,4-6,9-14H2;(H,6,7)/t16-,17+,18-;/m0./s1.
What are the key properties of [(4aS,8R,8aS)-8-pyrrolidin-1-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-pyrrolidin-1-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 428.45 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-pyrrolidin-1-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 127023817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).