(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C19H25F3N2O4S — CID 155828187

IUPAC(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCN1CC[C@@H]2OC[C@H](C(=O)NCc3cccs3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-2-6-19-7-5-16-13(11-19)9-14(12-21-16)17(20)18-10-15-4-3-8-22-15;3-2(4,5)1(6)7/h2-4,8,13-14,16H,1,5-7,9-12H2,(H,18,20);(H,6,7)/t13-,14-,16+;/m1./s1
InChIKeyDIVBEGIJWVULEM-ISNMTSCSSA-N
MW434.48 g/mol
LogP2.91
Rot. Bonds5

About (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828187) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828187
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCN1CC[C@@H]2OC[C@H](C(=O)NCc3cccs3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-2-6-19-7-5-16-13(11-19)9-14(12-21-16)17(20)18-10-15-4-3-8-22-15;3-2(4,5)1(6)7/h2-4,8,13-14,16H,1,5-7,9-12H2,(H,18,20);(H,6,7)/t13-,14-,16+;/m1./s1
InChIKeyDIVBEGIJWVULEM-ISNMTSCSSA-N
XLogP2.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4aS,8aR)-6-(1H-pyrazole-5-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 131689077
(3S,4aS,8aR)-6-(1-methyl-1,2,4-triazole-3-carbonyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 131689039
(3R,4aR,8aS)-6-methyl-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366438
[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841548
(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023401
(4R,4aS,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155861806
1-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidin-4-amine;hydrochloride
CID 115616309
1-(2-amino-2-oxoethyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 16909165
2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155832391
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635846
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155828187) is (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is C=CCN1CC[C@@H]2OC[C@H](C(=O)NCc3cccs3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DIVBEGIJWVULEM-ISNMTSCSSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c1-2-6-19-7-5-16-13(11-19)9-14(12-21-16)17(20)18-10-15-4-3-8-22-15;3-2(4,5)1(6)7/h2-4,8,13-14,16H,1,5-7,9-12H2,(H,18,20);(H,6,7)/t13-,14-,16+;/m1./s1.
What are the key properties of (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).