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

C19H25F3N2O5 — CID 127021887

IUPAC(2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C2HF3O2/c1-21-10-8-18-17(20)15-11-13-7-9-19(12-16(13)22-15)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,13,15-16H,7-12H2,1H3,(H,18,20);(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyLXLISGICDCAGGX-QALYCTJVSA-N
MW418.41 g/mol
LogP2.07
Rot. Bonds5

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

(2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021887) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is (2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-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,7aS)-N-(2-methoxyethyl)-6-phenyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021887
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Name(2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C2HF3O2/c1-21-10-8-18-17(20)15-11-13-7-9-19(12-16(13)22-15)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,13,15-16H,7-12H2,1H3,(H,18,20);(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyLXLISGICDCAGGX-QALYCTJVSA-N
XLogP2.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-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,7aS)-N-(2-methoxyethyl)-6-phenyl-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,7aS)-N-(2-methoxyethyl)-6-phenyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127021887) is (2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-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,7aS)-N-(2-methoxyethyl)-6-phenyl-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,7aS)-N-(2-methoxyethyl)-6-phenyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LXLISGICDCAGGX-QALYCTJVSA-N. The full InChI is InChI=1S/C17H24N2O3.C2HF3O2/c1-21-10-8-18-17(20)15-11-13-7-9-19(12-16(13)22-15)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,13,15-16H,7-12H2,1H3,(H,18,20);(H,6,7)/t13-,15+,16+;/m0./s1.
What are the key properties of (2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-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 418.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-N-(2-methoxyethyl)-6-phenyl-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 127021887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).