(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C19H24F3N3O4S — CID 155828244

IUPAC(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1nnc([C@@H]2CCO[C@@H]3CCN(Cc4ccc(C)s4)C[C@@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2S.C2HF3O2/c1-11-3-4-13(23-11)9-20-7-5-16-15(10-20)14(6-8-21-16)17-19-18-12(2)22-17;3-2(4,5)1(6)7/h3-4,14-16H,5-10H2,1-2H3;(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyUALMYYVZLOFVNG-UDHFTORSSA-N
MW447.48 g/mol
LogP3.78
Rot. Bonds3

About (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155828244) has the molecular formula C19H24F3N3O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155828244
Molecular FormulaC19H24F3N3O4S
Molecular Weight447.48 g/mol
Exact Mass447.14
IUPAC Name(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1nnc([C@@H]2CCO[C@@H]3CCN(Cc4ccc(C)s4)C[C@@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2S.C2HF3O2/c1-11-3-4-13(23-11)9-20-7-5-16-15(10-20)14(6-8-21-16)17-19-18-12(2)22-17;3-2(4,5)1(6)7/h3-4,14-16H,5-10H2,1-2H3;(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyUALMYYVZLOFVNG-UDHFTORSSA-N
XLogP3.78
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155828244) is (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1nnc([C@@H]2CCO[C@@H]3CCN(Cc4ccc(C)s4)C[C@@H]32)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is UALMYYVZLOFVNG-UDHFTORSSA-N. The full InChI is InChI=1S/C17H23N3O2S.C2HF3O2/c1-11-3-4-13(23-11)9-20-7-5-16-15(10-20)14(6-8-21-16)17-19-18-12(2)22-17;3-2(4,5)1(6)7/h3-4,14-16H,5-10H2,1-2H3;(H,6,7)/t14-,15-,16-;/m1./s1.
What are the key properties of (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 447.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).