5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)

C22H28F6N2O7 — CID 155825028

IUPAC5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COC2C3CCC2N(C2CCOCC2)CCO3)ccn1
InChIInChI=1S/C18H26N2O3.2C2HF3O2/c1-2-17-18(23-13-14-3-7-19-8-4-14)16(1)20(9-12-22-17)15-5-10-21-11-6-15;2*3-2(4,5)1(6)7/h3-4,7-8,15-18H,1-2,5-6,9-13H2;2*(H,6,7)
InChIKeySAFJPEKYCGEUGM-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.28
Rot. Bonds4

About 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)

5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825028) has the molecular formula C22H28F6N2O7 and a molecular weight of 546.46 g/mol. Its IUPAC name is 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825028
Molecular FormulaC22H28F6N2O7
Molecular Weight546.46 g/mol
Exact Mass546.18
IUPAC Name5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COC2C3CCC2N(C2CCOCC2)CCO3)ccn1
InChIInChI=1S/C18H26N2O3.2C2HF3O2/c1-2-17-18(23-13-14-3-7-19-8-4-14)16(1)20(9-12-22-17)15-5-10-21-11-6-15;2*3-2(4,5)1(6)7/h3-4,7-8,15-18H,1-2,5-6,9-13H2;2*(H,6,7)
InChIKeySAFJPEKYCGEUGM-UHFFFAOYSA-N
XLogP3.28
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(furan-3-ylmethyl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854612
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038
5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131641962
(1S,6S,9S)-5-ethyl-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124831413
9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155841529
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155841790
5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832797
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
(2-fluoro-4-pyridinyl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 171696396
[(4aS,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824822
(3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155833825
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841488

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155825028) is 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COC2C3CCC2N(C2CCOCC2)CCO3)ccn1.
What is the InChIKey of 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SAFJPEKYCGEUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.2C2HF3O2/c1-2-17-18(23-13-14-3-7-19-8-4-14)16(1)20(9-12-22-17)15-5-10-21-11-6-15;2*3-2(4,5)1(6)7/h3-4,7-8,15-18H,1-2,5-6,9-13H2;2*(H,6,7).
What are the key properties of 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?
5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).