8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O5S — CID 118746915

IUPAC8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)c1
InChIInChI=1S/C18H23N3OS.2C2HF3O2/c1-4-16(12-19-7-1)21-8-3-6-18(15-21)14-20(9-10-22-18)13-17-5-2-11-23-17;2*3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-15H2;2*(H,6,7)
InChIKeyFSKVSMFZDJKQHQ-UHFFFAOYSA-N
MW557.51 g/mol
LogP4.28
Rot. Bonds3

About 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746915) has the molecular formula C22H25F6N3O5S and a molecular weight of 557.51 g/mol. Its IUPAC name is 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746915
Molecular FormulaC22H25F6N3O5S
Molecular Weight557.51 g/mol
Exact Mass557.14
IUPAC Name8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)c1
InChIInChI=1S/C18H23N3OS.2C2HF3O2/c1-4-16(12-19-7-1)21-8-3-6-18(15-21)14-20(9-10-22-18)13-17-5-2-11-23-17;2*3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-15H2;2*(H,6,7)
InChIKeyFSKVSMFZDJKQHQ-UHFFFAOYSA-N
XLogP4.28
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-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

Related Compounds

CID 118746991
CID 118746991
CID 97471465
CID 97471465
CID 118746916
CID 118746916
CID 118744907
CID 118744907
CID 118746169
CID 118746169
CID 118746355
CID 118746355
CID 118746652
CID 118746652
CID 118746731
CID 118746731
CID 118746917
CID 118746917
CID 118747067
CID 118747067
CID 118747229
CID 118747229
CID 127021844
CID 127021844

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746915) is 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)c1.
What is the InChIKey of 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FSKVSMFZDJKQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2C2HF3O2/c1-4-16(12-19-7-1)21-8-3-6-18(15-21)14-20(9-10-22-18)13-17-5-2-11-23-17;2*3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-15H2;2*(H,6,7).
What are the key properties of 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.51 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-3-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).