9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 118744267

IUPAC9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-2-13-23(20,21)19-9-6-16(7-10-19)14-18(11-12-22-16)15-5-3-4-8-17-15;3-2(4,5)1(6)7/h3-5,8H,2,6-7,9-14H2,1H3;(H,6,7)
InChIKeyHCXJCNZYTICZTK-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.13
Rot. Bonds4

About 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744267) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744267
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-2-13-23(20,21)19-9-6-16(7-10-19)14-18(11-12-22-16)15-5-3-4-8-17-15;3-2(4,5)1(6)7/h3-5,8H,2,6-7,9-14H2,1H3;(H,6,7)
InChIKeyHCXJCNZYTICZTK-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 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-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

Related Compounds

9-Propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97450954
4-Ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118743534
4-Propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118743858
9-Pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743066
4-Ethylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743533
4-Propylsulfonyl-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743857
2-Ethylsulfonyl-11-pyridin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743859
10-Ethylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118743871
10-Methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118743873
10-Cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118744269
10-Propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118744273
2-Methoxy-1-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118745172

Frequently Asked Questions

What is the IUPAC name of 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744267) is 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is HCXJCNZYTICZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-2-13-23(20,21)19-9-6-16(7-10-19)14-18(11-12-22-16)15-5-3-4-8-17-15;3-2(4,5)1(6)7/h3-5,8H,2,6-7,9-14H2,1H3;(H,6,7).
What are the key properties of 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-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 9-propylsulfonyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).