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

C22H31F6N3O5S — CID 118746307

IUPAC1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-15(2)12-21-10-9-19(3)18(17(21)22)5-7-20(8-6-18)13-16-4-11-23-14-16;2*3-2(4,5)1(6)7/h4,11,14-15H,5-10,12-13H2,1-3H3;2*(H,6,7)
InChIKeyYIAYZDMWSAAKCZ-UHFFFAOYSA-N
MW563.56 g/mol
LogP3.78
Rot. Bonds4

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

1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746307) has the molecular formula C22H31F6N3O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746307
Molecular FormulaC22H31F6N3O5S
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-15(2)12-21-10-9-19(3)18(17(21)22)5-7-20(8-6-18)13-16-4-11-23-14-16;2*3-2(4,5)1(6)7/h4,11,14-15H,5-10,12-13H2,1-3H3;2*(H,6,7)
InChIKeyYIAYZDMWSAAKCZ-UHFFFAOYSA-N
XLogP3.78
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 118746307) is 1-methyl-4-(2-methylpropyl)-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 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CCN(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 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YIAYZDMWSAAKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.2C2HF3O2/c1-15(2)12-21-10-9-19(3)18(17(21)22)5-7-20(8-6-18)13-16-4-11-23-14-16;2*3-2(4,5)1(6)7/h4,11,14-15H,5-10,12-13H2,1-3H3;2*(H,6,7).
What are the key properties of 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.56 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).