11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 118746650

IUPAC11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-4-16(24-11-1)12-21-8-2-5-18(13-21)14-22(9-10-23-15-18)17-19-6-3-7-20-17;2*3-2(4,5)1(6)7/h1,3-4,6-7,11H,2,5,8-10,12-15H2;2*(H,6,7)
InChIKeyLBAVGYYWTRFOBU-UHFFFAOYSA-N
MW572.53 g/mol
LogP3.92
Rot. Bonds3

About 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746650) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746650
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC Name11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-4-16(24-11-1)12-21-8-2-5-18(13-21)14-22(9-10-23-15-18)17-19-6-3-7-20-17;2*3-2(4,5)1(6)7/h1,3-4,6-7,11H,2,5,8-10,12-15H2;2*(H,6,7)
InChIKeyLBAVGYYWTRFOBU-UHFFFAOYSA-N
XLogP3.92
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746650) is 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-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.c1cnc(N2CCOCC3(CCCN(Cc4cccs4)C3)C2)nc1.
What is the InChIKey of 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LBAVGYYWTRFOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-4-16(24-11-1)12-21-8-2-5-18(13-21)14-22(9-10-23-15-18)17-19-6-3-7-20-17;2*3-2(4,5)1(6)7/h1,3-4,6-7,11H,2,5,8-10,12-15H2;2*(H,6,7).
What are the key properties of 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).