9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O5S — CID 155827996

IUPAC9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-3-15(23-12-1)13-20-10-11-22-17(14-20)4-8-21(9-5-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h1-3,6-7,12H,4-5,8-11,13-14H2;2*(H,6,7)
InChIKeyUJDNWPAFCOPFLF-UHFFFAOYSA-N
MW558.50 g/mol
LogP3.68
Rot. Bonds3

About 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827996) has the molecular formula C21H24F6N4O5S and a molecular weight of 558.50 g/mol. Its IUPAC name is 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827996
Molecular FormulaC21H24F6N4O5S
Molecular Weight558.50 g/mol
Exact Mass558.14
IUPAC Name9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-3-15(23-12-1)13-20-10-11-22-17(14-20)4-8-21(9-5-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h1-3,6-7,12H,4-5,8-11,13-14H2;2*(H,6,7)
InChIKeyUJDNWPAFCOPFLF-UHFFFAOYSA-N
XLogP3.68
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155827996) is 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1.
What is the InChIKey of 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UJDNWPAFCOPFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.2C2HF3O2/c1-3-15(23-12-1)13-20-10-11-22-17(14-20)4-8-21(9-5-17)16-18-6-2-7-19-16;2*3-2(4,5)1(6)7/h1-3,6-7,12H,4-5,8-11,13-14H2;2*(H,6,7).
What are the key properties of 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).