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

C22H29F3N2O4 — CID 155823777

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

(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155823777) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155823777
• Molecular Formula: C22H29F3N2O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.21
• IUPAC Name: (3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCC1CC1)[C@@H]1CN(CCc2ccccc2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-12-16-6-7-16)18-13-22(14-19-17(18)9-11-24-19)10-8-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16-19H,6-14H2,(H,21,23);(H,6,7)/t17-,18+,19+;/m0./s1
• InChIKey: FNANKQUBMXMLOQ-JQPLGUQCSA-N
• XLogP: 2.73
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155823777) is (3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)[C@@H]1CN(CCc2ccccc2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FNANKQUBMXMLOQ-JQPLGUQCSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-12-16-6-7-16)18-13-22(14-19-17(18)9-11-24-19)10-8-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16-19H,6-14H2,(H,21,23);(H,6,7)/t17-,18+,19+;/m0./s1.

What are the key properties of (3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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 442.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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 155823777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).