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

C21H22F6N2O6S — CID 155849353

IUPAC(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(O[C@H]2CO[C@@]3(CCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C17H20N2O2S.2C2HF3O2/c1-2-6-18-16(3-1)21-15-9-17(20-11-15)5-7-19(13-17)10-14-4-8-22-12-14;2*3-2(4,5)1(6)7/h1-4,6,8,12,15H,5,7,9-11,13H2;2*(H,6,7)/t15-,17+;;/m1../s1
InChIKeyMPUFWTLQFNXNLZ-CKDKJTBNSA-N
MW544.47 g/mol
LogP4.22
Rot. Bonds4

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

(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849353) has the molecular formula C21H22F6N2O6S and a molecular weight of 544.47 g/mol. Its IUPAC name is (3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849353
Molecular FormulaC21H22F6N2O6S
Molecular Weight544.47 g/mol
Exact Mass544.11
IUPAC Name(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(O[C@H]2CO[C@@]3(CCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C17H20N2O2S.2C2HF3O2/c1-2-6-18-16(3-1)21-15-9-17(20-11-15)5-7-19(13-17)10-14-4-8-22-12-14;2*3-2(4,5)1(6)7/h1-4,6,8,12,15H,5,7,9-11,13H2;2*(H,6,7)/t15-,17+;;/m1../s1
InChIKeyMPUFWTLQFNXNLZ-CKDKJTBNSA-N
XLogP4.22
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (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) is (3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(O[C@H]2CO[C@@]3(CCN(Cc4ccsc4)C3)C2)nc1.
What is the InChIKey of (3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MPUFWTLQFNXNLZ-CKDKJTBNSA-N. The full InChI is InChI=1S/C17H20N2O2S.2C2HF3O2/c1-2-6-18-16(3-1)21-15-9-17(20-11-15)5-7-19(13-17)10-14-4-8-22-12-14;2*3-2(4,5)1(6)7/h1-4,6,8,12,15H,5,7,9-11,13H2;2*(H,6,7)/t15-,17+;;/m1../s1.
What are the key properties of (3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).