(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

C18H26F3N3O5 — CID 127022247

IUPAC(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@@H]2C[C@@H]3CCN(CC4CCOCC4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3.C2HF3O2/c1-11-17-16(22-18-11)14-8-13-2-5-19(10-15(13)21-14)9-12-3-6-20-7-4-12;3-2(4,5)1(6)7/h12-15H,2-10H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyBXAAWQAYKAPOFP-UEHWSTJSSA-N
MW421.42 g/mol
LogP2.59
Rot. Bonds3

About (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127022247) has the molecular formula C18H26F3N3O5 and a molecular weight of 421.42 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127022247
Molecular FormulaC18H26F3N3O5
Molecular Weight421.42 g/mol
Exact Mass421.18
IUPAC Name(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@@H]2C[C@@H]3CCN(CC4CCOCC4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3.C2HF3O2/c1-11-17-16(22-18-11)14-8-13-2-5-19(10-15(13)21-14)9-12-3-6-20-7-4-12;3-2(4,5)1(6)7/h12-15H,2-10H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyBXAAWQAYKAPOFP-UEHWSTJSSA-N
XLogP2.59
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 127022247) is (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is Cc1noc([C@@H]2C[C@@H]3CCN(CC4CCOCC4)C[C@H]3O2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is BXAAWQAYKAPOFP-UEHWSTJSSA-N. The full InChI is InChI=1S/C16H25N3O3.C2HF3O2/c1-11-17-16(22-18-11)14-8-13-2-5-19(10-15(13)21-14)9-12-3-6-20-7-4-12;3-2(4,5)1(6)7/h12-15H,2-10H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1.
What are the key properties of (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).