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

C18H25F3N2O5S — CID 127021577

IUPAC(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1CN(Cc2cccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-20-7-5-17-16(19)14-10-18(9-12-3-2-8-22-12)11-15-13(14)4-6-21-15;3-2(4,5)1(6)7/h2-3,8,13-15H,4-7,9-11H2,1H3,(H,17,19);(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyCUSJYZWCRNDMHH-UEHWSTJSSA-N
MW438.47 g/mol
LogP1.98
Rot. Bonds6

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

(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021577) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021577
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC Name(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1CN(Cc2cccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-20-7-5-17-16(19)14-10-18(9-12-3-2-8-22-12)11-15-13(14)4-6-21-15;3-2(4,5)1(6)7/h2-3,8,13-15H,4-7,9-11H2,1H3,(H,17,19);(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyCUSJYZWCRNDMHH-UEHWSTJSSA-N
XLogP1.98
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127021577) is (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@H]1CN(Cc2cccs2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CUSJYZWCRNDMHH-UEHWSTJSSA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-20-7-5-17-16(19)14-10-18(9-12-3-2-8-22-12)11-15-13(14)4-6-21-15;3-2(4,5)1(6)7/h2-3,8,13-15H,4-7,9-11H2,1H3,(H,17,19);(H,6,7)/t13-,14-,15+;/m0./s1.
What are the key properties of (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).