8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O6S — CID 118746652

IUPAC8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CN(Cc4cccs4)CCO3)C2)c1
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-3-16(11-19-5-1)21-7-8-22-15-18(14-21)13-20(6-9-23-18)12-17-4-2-10-24-17;2*3-2(4,5)1(6)7/h1-5,10-11H,6-9,12-15H2;2*(H,6,7)
InChIKeyMVEZMHRPOHCLFX-UHFFFAOYSA-N
MW573.51 g/mol
LogP3.52
Rot. Bonds3

About 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746652) has the molecular formula C22H25F6N3O6S and a molecular weight of 573.51 g/mol. Its IUPAC name is 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746652
Molecular FormulaC22H25F6N3O6S
Molecular Weight573.51 g/mol
Exact Mass573.14
IUPAC Name8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CN(Cc4cccs4)CCO3)C2)c1
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-3-16(11-19-5-1)21-7-8-22-15-18(14-21)13-20(6-9-23-18)12-17-4-2-10-24-17;2*3-2(4,5)1(6)7/h1-5,10-11H,6-9,12-15H2;2*(H,6,7)
InChIKeyMVEZMHRPOHCLFX-UHFFFAOYSA-N
XLogP3.52
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746652) is 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CN(Cc4cccs4)CCO3)C2)c1.
What is the InChIKey of 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MVEZMHRPOHCLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.2C2HF3O2/c1-3-16(11-19-5-1)21-7-8-22-15-18(14-21)13-20(6-9-23-18)12-17-4-2-10-24-17;2*3-2(4,5)1(6)7/h1-5,10-11H,6-9,12-15H2;2*(H,6,7).
What are the key properties of 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.51 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).