(4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N2O4 — CID 127022393

IUPAC(4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-19-18(21)15-9-12-22-17-8-11-20(13-16(15)17)10-7-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-13H2,1H3,(H,19,21);(H,6,7)/t15-,16+,17-;/m1./s1
InChIKeyPHIHLPKROZGGES-UNLWNTODSA-N
MW416.44 g/mol
LogP2.34
Rot. Bonds4

About (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022393) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022393
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name(4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-19-18(21)15-9-12-22-17-8-11-20(13-16(15)17)10-7-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-13H2,1H3,(H,19,21);(H,6,7)/t15-,16+,17-;/m1./s1
InChIKeyPHIHLPKROZGGES-UNLWNTODSA-N
XLogP2.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127022393) is (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PHIHLPKROZGGES-UNLWNTODSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-19-18(21)15-9-12-22-17-8-11-20(13-16(15)17)10-7-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-13H2,1H3,(H,19,21);(H,6,7)/t15-,16+,17-;/m1./s1.
What are the key properties of (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-N-methyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).