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

C20H25F3N2O4 — CID 127021948

IUPAC(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@@H]1C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2.C2HF3O2/c21-18(19-15-6-7-15)16-10-14-8-9-20(12-17(14)22-16)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-17H,6-12H2,(H,19,21);(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyCPZKBXBHMJEZIH-BDURURIASA-N
MW414.42 g/mol
LogP2.58
Rot. Bonds4

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

(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021948) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021948
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@@H]1C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2.C2HF3O2/c21-18(19-15-6-7-15)16-10-14-8-9-20(12-17(14)22-16)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-17H,6-12H2,(H,19,21);(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyCPZKBXBHMJEZIH-BDURURIASA-N
XLogP2.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-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 (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127021948) is (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-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 (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC1)[C@@H]1C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CPZKBXBHMJEZIH-BDURURIASA-N. The full InChI is InChI=1S/C18H24N2O2.C2HF3O2/c21-18(19-15-6-7-15)16-10-14-8-9-20(12-17(14)22-16)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-17H,6-12H2,(H,19,21);(H,6,7)/t14-,16-,17-;/m0./s1.
What are the key properties of (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-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 414.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-6-benzyl-N-cyclopropyl-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 127021948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).