(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

C19H21F4N3O4 — CID 127021458

IUPAC(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
SMILESCc1noc([C@H]2C[C@H]3OCC[C@H]3N(Cc3ccc(F)cc3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN3O2.C2HF3O2/c1-11-19-17(23-20-11)13-8-16-15(6-7-22-16)21(10-13)9-12-2-4-14(18)5-3-12;3-2(4,5)1(6)7/h2-5,13,15-16H,6-10H2,1H3;(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyNCEOEDNTTYYKRB-QALYCTJVSA-N
MW431.39 g/mol
LogP3.30
Rot. Bonds3

About (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

(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 (PubChem CID 127021458) has the molecular formula C19H21F4N3O4 and a molecular weight of 431.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127021458
Molecular FormulaC19H21F4N3O4
Molecular Weight431.39 g/mol
Exact Mass431.15
IUPAC Name(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
SMILESCc1noc([C@H]2C[C@H]3OCC[C@H]3N(Cc3ccc(F)cc3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN3O2.C2HF3O2/c1-11-19-17(23-20-11)13-8-16-15(6-7-22-16)21(10-13)9-12-2-4-14(18)5-3-12;3-2(4,5)1(6)7/h2-5,13,15-16H,6-10H2,1H3;(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyNCEOEDNTTYYKRB-QALYCTJVSA-N
XLogP3.30
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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,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-(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
(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)-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
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155841804
(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
(4aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155847564
(3aR,6S,7aR)-N-methyl-4-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171696944
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(Cc3ccc(F)cc3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is NCEOEDNTTYYKRB-QALYCTJVSA-N. The full InChI is InChI=1S/C17H20FN3O2.C2HF3O2/c1-11-19-17(23-20-11)13-8-16-15(6-7-22-16)21(10-13)9-12-2-4-14(18)5-3-12;3-2(4,5)1(6)7/h2-5,13,15-16H,6-10H2,1H3;(H,6,7)/t13-,15+,16+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 431.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127021458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).