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

C21H29F3N2O5 — CID 127022278

IUPAC(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-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(CCc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-23-12-9-20-19(22)17-13-16-8-11-21(14-18(16)24-17)10-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-14H2,1H3,(H,20,22);(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyYSAHJLZIOHDMAQ-QQBJDQAASA-N
MW446.47 g/mol
LogP2.10
Rot. Bonds7

About (2R,3aS,7aS)-N-(2-methoxyethyl)-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,7aS)-N-(2-methoxyethyl)-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 127022278) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is (2R,3aS,7aS)-N-(2-methoxyethyl)-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,7aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022278
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-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(CCc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-23-12-9-20-19(22)17-13-16-8-11-21(14-18(16)24-17)10-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-14H2,1H3,(H,20,22);(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyYSAHJLZIOHDMAQ-QQBJDQAASA-N
XLogP2.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.10
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-(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,7aS)-N-(2-methoxyethyl)-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,7aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127022278) is (2R,3aS,7aS)-N-(2-methoxyethyl)-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,7aS)-N-(2-methoxyethyl)-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,7aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-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(CCc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-N-(2-methoxyethyl)-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 YSAHJLZIOHDMAQ-QQBJDQAASA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-23-12-9-20-19(22)17-13-16-8-11-21(14-18(16)24-17)10-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-14H2,1H3,(H,20,22);(H,6,7)/t16-,17+,18+;/m0./s1.
What are the key properties of (2R,3aS,7aS)-N-(2-methoxyethyl)-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,7aS)-N-(2-methoxyethyl)-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 446.47 g/mol, XLogP of 2.10, 7 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-(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 127022278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).