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

C20H22F3N3O4 — CID 171696435

IUPAC(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CC[C@]3(C[C@H](Oc4ccccn4)CO3)C2)nc1
InChIInChI=1S/C18H21N3O2.C2HF3O2/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;3-2(4,5)1(6)7/h1-6,8-9,16H,7,10-14H2;(H,6,7)/t16-,18-;/m0./s1
InChIKeyZZRBNYPNOUVPOJ-AKXYIILFSA-N
MW425.41 g/mol
LogP2.92
Rot. Bonds4

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

(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 171696435) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID171696435
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CC[C@]3(C[C@H](Oc4ccccn4)CO3)C2)nc1
InChIInChI=1S/C18H21N3O2.C2HF3O2/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;3-2(4,5)1(6)7/h1-6,8-9,16H,7,10-14H2;(H,6,7)/t16-,18-;/m0./s1
InChIKeyZZRBNYPNOUVPOJ-AKXYIILFSA-N
XLogP2.92
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155852730
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97419877
(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97420051
(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155849353
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
2-pyridin-2-yl-1-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746938
8-(cyclopropylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171695866
8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696954
phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155850390
2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842885
N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847565
(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 127023936

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 171696435) is (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CC[C@]3(C[C@H](Oc4ccccn4)CO3)C2)nc1.
What is the InChIKey of (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is ZZRBNYPNOUVPOJ-AKXYIILFSA-N. The full InChI is InChI=1S/C18H21N3O2.C2HF3O2/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;3-2(4,5)1(6)7/h1-6,8-9,16H,7,10-14H2;(H,6,7)/t16-,18-;/m0./s1.
What are the key properties of (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 425.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).