4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O5S — CID 118745615

IUPAC4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3OS.2C2HF3O2/c1-3-19-10-9-17(2)16(15(19)20)5-7-18(8-6-16)12-14-4-11-21-13-14;2*3-2(4,5)1(6)7/h4,11,13H,3,5-10,12H2,1-2H3;2*(H,6,7)
InChIKeyWUAOLVWWYAJENL-UHFFFAOYSA-N
MW535.51 g/mol
LogP3.14
Rot. Bonds3

About 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745615) has the molecular formula C20H27F6N3O5S and a molecular weight of 535.51 g/mol. Its IUPAC name is 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745615
Molecular FormulaC20H27F6N3O5S
Molecular Weight535.51 g/mol
Exact Mass535.16
IUPAC Name4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3OS.2C2HF3O2/c1-3-19-10-9-17(2)16(15(19)20)5-7-18(8-6-16)12-14-4-11-21-13-14;2*3-2(4,5)1(6)7/h4,11,13H,3,5-10,12H2,1-2H3;2*(H,6,7)
InChIKeyWUAOLVWWYAJENL-UHFFFAOYSA-N
XLogP3.14
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 118745615) is 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WUAOLVWWYAJENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.2C2HF3O2/c1-3-19-10-9-17(2)16(15(19)20)5-7-18(8-6-16)12-14-4-11-21-13-14;2*3-2(4,5)1(6)7/h4,11,13H,3,5-10,12H2,1-2H3;2*(H,6,7).
What are the key properties of 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.51 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).