11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O5S — CID 118746917

IUPAC11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CCCN(Cc4cccs4)C3)C2)c1
InChIInChI=1S/C19H25N3OS.2C2HF3O2/c1-4-17(12-20-7-1)22-9-10-23-16-19(15-22)6-3-8-21(14-19)13-18-5-2-11-24-18;2*3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-16H2;2*(H,6,7)
InChIKeyDLURDXUGQDHIGV-UHFFFAOYSA-N
MW571.54 g/mol
LogP4.53
Rot. Bonds3

About 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746917) has the molecular formula C23H27F6N3O5S and a molecular weight of 571.54 g/mol. Its IUPAC name is 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746917
Molecular FormulaC23H27F6N3O5S
Molecular Weight571.54 g/mol
Exact Mass571.16
IUPAC Name11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CCCN(Cc4cccs4)C3)C2)c1
InChIInChI=1S/C19H25N3OS.2C2HF3O2/c1-4-17(12-20-7-1)22-9-10-23-16-19(15-22)6-3-8-21(14-19)13-18-5-2-11-24-18;2*3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-16H2;2*(H,6,7)
InChIKeyDLURDXUGQDHIGV-UHFFFAOYSA-N
XLogP4.53
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746917) is 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CCCN(Cc4cccs4)C3)C2)c1.
What is the InChIKey of 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DLURDXUGQDHIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.2C2HF3O2/c1-4-17(12-20-7-1)22-9-10-23-16-19(15-22)6-3-8-21(14-19)13-18-5-2-11-24-18;2*3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-16H2;2*(H,6,7).
What are the key properties of 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.54 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-3-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).