(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C18H26F3N3O5 — CID 127023861

IUPAC(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@@]23CCO[C@@H]2CCN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3.C2HF3O2/c1-12-17-15(22-18-12)16-5-9-21-14(16)2-6-19(11-16)10-13-3-7-20-8-4-13;3-2(4,5)1(6)7/h13-14H,2-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyOXBLDPGVOCMHMX-VNYZMKMESA-N
MW421.42 g/mol
LogP2.17
Rot. Bonds3

About (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127023861) has the molecular formula C18H26F3N3O5 and a molecular weight of 421.42 g/mol. Its IUPAC name is (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127023861
Molecular FormulaC18H26F3N3O5
Molecular Weight421.42 g/mol
Exact Mass421.18
IUPAC Name(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@@]23CCO[C@@H]2CCN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3.C2HF3O2/c1-12-17-15(22-18-12)16-5-9-21-14(16)2-6-19(11-16)10-13-3-7-20-8-4-13;3-2(4,5)1(6)7/h13-14H,2-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyOXBLDPGVOCMHMX-VNYZMKMESA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124811319
[(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
CID 97362754
(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
(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124805939
[(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone
CID 124806752
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022640
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847204
(3aR,7aR)-N-cyclopropyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155868833
2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155835342
[1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171672497
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 127023861) is (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1noc([C@@]23CCO[C@@H]2CCN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is OXBLDPGVOCMHMX-VNYZMKMESA-N. The full InChI is InChI=1S/C16H25N3O3.C2HF3O2/c1-12-17-15(22-18-12)16-5-9-21-14(16)2-6-19(11-16)10-13-3-7-20-8-4-13;3-2(4,5)1(6)7/h13-14H,2-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).