(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

C24H24F9N3O8 — CID 127022181

IUPAC(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@]3(C[C@@H](Oc4ccccn4)CO3)C2)nc1
InChIInChI=1S/C18H21N3O2.3C2HF3O2/c1-3-8-19-15(5-1)12-21-10-7-18(14-21)11-16(13-22-18)23-17-6-2-4-9-20-17;3*3-2(4,5)1(6)7/h1-6,8-9,16H,7,10-14H2;3*(H,6,7)/t16-,18+;;;/m1.../s1
InChIKeyDVRTUGHAVNWQJC-SIYCVUOHSA-N
MW653.45 g/mol
LogP4.19
Rot. Bonds4

About (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022181) has the molecular formula C24H24F9N3O8 and a molecular weight of 653.45 g/mol. Its IUPAC name is (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022181
Molecular FormulaC24H24F9N3O8
Molecular Weight653.45 g/mol
Exact Mass653.14
IUPAC Name(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@]3(C[C@@H](Oc4ccccn4)CO3)C2)nc1
InChIInChI=1S/C18H21N3O2.3C2HF3O2/c1-3-8-19-15(5-1)12-21-10-7-18(14-21)11-16(13-22-18)23-17-6-2-4-9-20-17;3*3-2(4,5)1(6)7/h1-6,8-9,16H,7,10-14H2;3*(H,6,7)/t16-,18+;;;/m1.../s1
InChIKeyDVRTUGHAVNWQJC-SIYCVUOHSA-N
XLogP4.19
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.45
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (CID 127022181) is (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@]3(C[C@@H](Oc4ccccn4)CO3)C2)nc1.
What is the InChIKey of (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DVRTUGHAVNWQJC-SIYCVUOHSA-N. The full InChI is InChI=1S/C18H21N3O2.3C2HF3O2/c1-3-8-19-15(5-1)12-21-10-7-18(14-21)11-16(13-22-18)23-17-6-2-4-9-20-17;3*3-2(4,5)1(6)7/h1-6,8-9,16H,7,10-14H2;3*(H,6,7)/t16-,18+;;;/m1.../s1.
What are the key properties of (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?
(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 653.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).