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

C19H25F3N2O4S — CID 127021805

IUPAC(2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCC1)[C@@H]1C[C@@H]2CCN(Cc3cccs3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-13-3-1-4-13)15-9-12-6-7-19(11-16(12)21-15)10-14-5-2-8-22-14;3-2(4,5)1(6)7/h2,5,8,12-13,15-16H,1,3-4,6-7,9-11H2,(H,18,20);(H,6,7)/t12-,15-,16-;/m0./s1
InChIKeyCHYGIKWEWRSPMJ-VMESOOAKSA-N
MW434.48 g/mol
LogP3.03
Rot. Bonds4

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

(2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021805) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is (2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-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)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021805
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name(2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCC1)[C@@H]1C[C@@H]2CCN(Cc3cccs3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-13-3-1-4-13)15-9-12-6-7-19(11-16(12)21-15)10-14-5-2-8-22-14;3-2(4,5)1(6)7/h2,5,8,12-13,15-16H,1,3-4,6-7,9-11H2,(H,18,20);(H,6,7)/t12-,15-,16-;/m0./s1
InChIKeyCHYGIKWEWRSPMJ-VMESOOAKSA-N
XLogP3.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-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)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-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)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127021805) is (2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-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)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-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)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCC1)[C@@H]1C[C@@H]2CCN(Cc3cccs3)C[C@@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CHYGIKWEWRSPMJ-VMESOOAKSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-13-3-1-4-13)15-9-12-6-7-19(11-16(12)21-15)10-14-5-2-8-22-14;3-2(4,5)1(6)7/h2,5,8,12-13,15-16H,1,3-4,6-7,9-11H2,(H,18,20);(H,6,7)/t12-,15-,16-;/m0./s1.
What are the key properties of (2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-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 434.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-2-ylmethyl)-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 127021805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).