4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6S — CID 118746169

IUPAC4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3cccs3)CC2)CN1c1cccnc1
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-17-13-23-18(14-21(17)15-3-1-7-19-11-15)5-8-20(9-6-18)12-16-4-2-10-24-16;2*3-2(4,5)1(6)7/h1-4,7,10-11H,5-6,8-9,12-14H2;2*(H,6,7)
InChIKeyUITVVADUNIRQOS-UHFFFAOYSA-N
MW571.50 g/mol
LogP3.81
Rot. Bonds3

About 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746169) has the molecular formula C22H23F6N3O6S and a molecular weight of 571.50 g/mol. Its IUPAC name is 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746169
Molecular FormulaC22H23F6N3O6S
Molecular Weight571.50 g/mol
Exact Mass571.12
IUPAC Name4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3cccs3)CC2)CN1c1cccnc1
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-17-13-23-18(14-21(17)15-3-1-7-19-11-15)5-8-20(9-6-18)12-16-4-2-10-24-16;2*3-2(4,5)1(6)7/h1-4,7,10-11H,5-6,8-9,12-14H2;2*(H,6,7)
InChIKeyUITVVADUNIRQOS-UHFFFAOYSA-N
XLogP3.81
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 118746169) is 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3cccs3)CC2)CN1c1cccnc1.
What is the InChIKey of 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UITVVADUNIRQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.2C2HF3O2/c22-17-13-23-18(14-21(17)15-3-1-7-19-11-15)5-8-20(9-6-18)12-16-4-2-10-24-16;2*3-2(4,5)1(6)7/h1-4,7,10-11H,5-6,8-9,12-14H2;2*(H,6,7).
What are the key properties of 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.50 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).