9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 118746467

IUPAC9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-15-11-19-17(20-12-15)22-6-4-18(5-7-22)14-21(8-9-23-18)13-16-3-2-10-24-16;2*3-2(4,5)1(6)7/h2-3,10-12H,4-9,13-14H2,1H3;2*(H,6,7)
InChIKeyMDRBNIQPTNKACY-UHFFFAOYSA-N
MW572.53 g/mol
LogP3.98
Rot. Bonds3

About 9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746467) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is 9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746467
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC Name9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-15-11-19-17(20-12-15)22-6-4-18(5-7-22)14-21(8-9-23-18)13-16-3-2-10-24-16;2*3-2(4,5)1(6)7/h2-3,10-12H,4-9,13-14H2,1H3;2*(H,6,7)
InChIKeyMDRBNIQPTNKACY-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;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 9-(5-methylpyrimidin-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-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746467) is 9-(5-methylpyrimidin-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-(5-methylpyrimidin-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-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MDRBNIQPTNKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-15-11-19-17(20-12-15)22-6-4-18(5-7-22)14-21(8-9-23-18)13-16-3-2-10-24-16;2*3-2(4,5)1(6)7/h2-3,10-12H,4-9,13-14H2,1H3;2*(H,6,7).
What are the key properties of 9-(5-methylpyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-(5-methylpyrimidin-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 572.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylpyrimidin-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 118746467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).