(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

C18H22F3N3O4S — CID 155848599

IUPAC(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3ccc(C)s3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S.C2HF3O2/c1-10-3-4-13(22-10)9-19-8-12(16-17-11(2)18-21-16)7-15-14(19)5-6-20-15;3-2(4,5)1(6)7/h3-4,12,14-15H,5-9H2,1-2H3;(H,6,7)/t12-,14-,15-;/m1./s1
InChIKeyXJRILZFXZUXBOH-RVXAEUMZSA-N
MW433.45 g/mol
LogP3.53
Rot. Bonds3

About (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155848599) has the molecular formula C18H22F3N3O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155848599
Molecular FormulaC18H22F3N3O4S
Molecular Weight433.45 g/mol
Exact Mass433.13
IUPAC Name(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3ccc(C)s3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S.C2HF3O2/c1-10-3-4-13(22-10)9-19-8-12(16-17-11(2)18-21-16)7-15-14(19)5-6-20-15;3-2(4,5)1(6)7/h3-4,12,14-15H,5-9H2,1-2H3;(H,6,7)/t12-,14-,15-;/m1./s1
InChIKeyXJRILZFXZUXBOH-RVXAEUMZSA-N
XLogP3.53
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155835335
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 127021458
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(3-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 127021464
(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127023025
(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 171694780
(3aR,6S,7aR)-4-(cyclopropylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155853030
(3aS,6R,7aS)-4-[(2-methoxy-3-pyridinyl)methyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 124810117
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829634
(3aR,6S,7aR)-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846322
(4aR,7aS)-6-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171695865
[(3aR,6S,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155833173
5-[(2R,4R)-4-methoxy-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128966405

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (CID 155848599) is (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3ccc(C)s3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is XJRILZFXZUXBOH-RVXAEUMZSA-N. The full InChI is InChI=1S/C16H21N3O2S.C2HF3O2/c1-10-3-4-13(22-10)9-19-8-12(16-17-11(2)18-21-16)7-15-14(19)5-6-20-15;3-2(4,5)1(6)7/h3-4,12,14-15H,5-9H2,1-2H3;(H,6,7)/t12-,14-,15-;/m1./s1.
What are the key properties of (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 433.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).