N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid

C21H24F3N3O4 — CID 155827455

About N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155827455) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155827455
• Molecular Formula: C21H24F3N3O4
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.17
• IUPAC Name: N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cccc(CN2C[C@@H](NC(=O)CC3CC3)[C@H]3COC[C@H]32)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O2.C2HF3O2/c20-8-14-2-1-3-15(6-14)9-22-10-17(16-11-24-12-18(16)22)21-19(23)7-13-4-5-13;3-2(4,5)1(6)7/h1-3,6,13,16-18H,4-5,7,9-12H2,(H,21,23);(H,6,7)/t16-,17-,18-;/m1./s1
• InChIKey: ZMCYXLDIXUCQMS-IIUXMCBISA-N
• XLogP: 2.31
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 155827455) is N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(CN2C[C@@H](NC(=O)CC3CC3)[C@H]3COC[C@H]32)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZMCYXLDIXUCQMS-IIUXMCBISA-N. The full InChI is InChI=1S/C19H23N3O2.C2HF3O2/c20-8-14-2-1-3-15(6-14)9-22-10-17(16-11-24-12-18(16)22)21-19(23)7-13-4-5-13;3-2(4,5)1(6)7/h1-3,6,13,16-18H,4-5,7,9-12H2,(H,21,23);(H,6,7)/t16-,17-,18-;/m1./s1.

What are the key properties of N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?

N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).