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

C21H29F3N2O4 — CID 127022251

IUPAC(4R,4aS,8aR)-N,N-dimethyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-20(2)19(22)16-10-13-23-18-9-12-21(14-17(16)18)11-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,8-14H2,1-2H3;(H,6,7)/t16-,17-,18-;/m1./s1
InChIKeySBWOHAGFPICMJP-IIUXMCBISA-N
MW430.47 g/mol
LogP2.68
Rot. Bonds4

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

(4R,4aS,8aR)-N,N-dimethyl-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 127022251) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is (4R,4aS,8aR)-N,N-dimethyl-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,4aS,8aR)-N,N-dimethyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022251
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name(4R,4aS,8aR)-N,N-dimethyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-20(2)19(22)16-10-13-23-18-9-12-21(14-17(16)18)11-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,8-14H2,1-2H3;(H,6,7)/t16-,17-,18-;/m1./s1
InChIKeySBWOHAGFPICMJP-IIUXMCBISA-N
XLogP2.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,8aR)-N,N-dimethyl-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,4aS,8aR)-N,N-dimethyl-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,4aS,8aR)-N,N-dimethyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127022251) is (4R,4aS,8aR)-N,N-dimethyl-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,4aS,8aR)-N,N-dimethyl-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,4aS,8aR)-N,N-dimethyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=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,4aS,8aR)-N,N-dimethyl-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 SBWOHAGFPICMJP-IIUXMCBISA-N. The full InChI is InChI=1S/C19H28N2O2.C2HF3O2/c1-20(2)19(22)16-10-13-23-18-9-12-21(14-17(16)18)11-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-18H,8-14H2,1-2H3;(H,6,7)/t16-,17-,18-;/m1./s1.
What are the key properties of (4R,4aS,8aR)-N,N-dimethyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aS,8aR)-N,N-dimethyl-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 430.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N,N-dimethyl-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 127022251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).