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

C19H25F3N2O4 — CID 127022110

IUPAC(2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-18-17(20)15-11-14-8-10-19(12-16(14)21-15)9-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-16H,7-12H2,1H3,(H,18,20);(H,6,7)/t14-,15+,16-;/m0./s1
InChIKeyXRRBNJRUTAATLJ-CLUYDPBTSA-N
MW402.41 g/mol
LogP2.09
Rot. Bonds4

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

(2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022110) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022110
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name(2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-18-17(20)15-11-14-8-10-19(12-16(14)21-15)9-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-16H,7-12H2,1H3,(H,18,20);(H,6,7)/t14-,15+,16-;/m0./s1
InChIKeyXRRBNJRUTAATLJ-CLUYDPBTSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127022110) is (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XRRBNJRUTAATLJ-CLUYDPBTSA-N. The full InChI is InChI=1S/C17H24N2O2.C2HF3O2/c1-18-17(20)15-11-14-8-10-19(12-16(14)21-15)9-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-16H,7-12H2,1H3,(H,18,20);(H,6,7)/t14-,15+,16-;/m0./s1.
What are the key properties of (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 402.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).