(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H24F3N3O5 — CID 155843574

IUPAC(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c1-23-8-6-20-18(22)17-10-15-16(24-17)5-7-21(15)12-14-4-2-3-13(9-14)11-19;3-2(4,5)1(6)7/h2-4,9,15-17H,5-8,10,12H2,1H3,(H,20,22);(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyGAYYOELPYFLNLG-JDFMPCBTSA-N
MW443.42 g/mol
LogP1.69
Rot. Bonds6

About (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155843574) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155843574
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c1-23-8-6-20-18(22)17-10-15-16(24-17)5-7-21(15)12-14-4-2-3-13(9-14)11-19;3-2(4,5)1(6)7/h2-4,9,15-17H,5-8,10,12H2,1H3,(H,20,22);(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyGAYYOELPYFLNLG-JDFMPCBTSA-N
XLogP1.69
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155843574) is (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GAYYOELPYFLNLG-JDFMPCBTSA-N. The full InChI is InChI=1S/C18H23N3O3.C2HF3O2/c1-23-8-6-20-18(22)17-10-15-16(24-17)5-7-21(15)12-14-4-2-3-13(9-14)11-19;3-2(4,5)1(6)7/h2-4,9,15-17H,5-8,10,12H2,1H3,(H,20,22);(H,6,7)/t15-,16-,17+;/m0./s1.
What are the key properties of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).