[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C20H26F4N2O5 — CID 155845608

IUPAC[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1COC[C@H]2CN(Cc3ccoc3)C[C@H]21)N1CCC(F)CC1
InChIInChI=1S/C18H25FN2O3.C2HF3O2/c19-15-1-4-21(5-2-15)18(22)17-12-24-11-14-8-20(9-16(14)17)7-13-3-6-23-10-13;3-2(4,5)1(6)7/h3,6,10,14-17H,1-2,4-5,7-9,11-12H2;(H,6,7)/t14-,16-,17+;/m1./s1
InChIKeyTZAFUGBOXINSBJ-WBWOGKSNSA-N
MW450.43 g/mol
LogP2.57
Rot. Bonds3

About [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155845608) has the molecular formula C20H26F4N2O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155845608
Molecular FormulaC20H26F4N2O5
Molecular Weight450.43 g/mol
Exact Mass450.18
IUPAC Name[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1COC[C@H]2CN(Cc3ccoc3)C[C@H]21)N1CCC(F)CC1
InChIInChI=1S/C18H25FN2O3.C2HF3O2/c19-15-1-4-21(5-2-15)18(22)17-12-24-11-14-8-20(9-16(14)17)7-13-3-6-23-10-13;3-2(4,5)1(6)7/h3,6,10,14-17H,1-2,4-5,7-9,11-12H2;(H,6,7)/t14-,16-,17+;/m1./s1
InChIKeyTZAFUGBOXINSBJ-WBWOGKSNSA-N
XLogP2.57
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155845608) is [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1COC[C@H]2CN(Cc3ccoc3)C[C@H]21)N1CCC(F)CC1.
What is the InChIKey of [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is TZAFUGBOXINSBJ-WBWOGKSNSA-N. The full InChI is InChI=1S/C18H25FN2O3.C2HF3O2/c19-15-1-4-21(5-2-15)18(22)17-12-24-11-14-8-20(9-16(14)17)7-13-3-6-23-10-13;3-2(4,5)1(6)7/h3,6,10,14-17H,1-2,4-5,7-9,11-12H2;(H,6,7)/t14-,16-,17+;/m1./s1.
What are the key properties of [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(4-fluoropiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).