4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 118743857

IUPAC4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCOC2(CCCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-2-12-23(20,21)19-10-11-22-16(14-19)7-5-9-18(13-16)15-6-3-4-8-17-15;3-2(4,5)1(6)7/h3-4,6,8H,2,5,7,9-14H2,1H3;(H,6,7)
InChIKeyQHPGUZZFWOPJSE-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.13
Rot. Bonds4

About 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743857) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743857
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCOC2(CCCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-2-12-23(20,21)19-10-11-22-16(14-19)7-5-9-18(13-16)15-6-3-4-8-17-15;3-2(4,5)1(6)7/h3-4,6,8H,2,5,7,9-14H2,1H3;(H,6,7)
InChIKeyQHPGUZZFWOPJSE-UHFFFAOYSA-N
XLogP2.13
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;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

Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743857) is 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCOC2(CCCN(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is QHPGUZZFWOPJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-2-12-23(20,21)19-10-11-22-16(14-19)7-5-9-18(13-16)15-6-3-4-8-17-15;3-2(4,5)1(6)7/h3-4,6,8H,2,5,7,9-14H2,1H3;(H,6,7).
What are the key properties of 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).