9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C16H22F4N4O5S — CID 155829094

IUPAC9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O3S.C2HF3O2/c1-2-23(20,21)19-5-3-14(4-6-19)11-18(7-8-22-14)13-16-9-12(15)10-17-13;3-2(4,5)1(6)7/h9-10H,2-8,11H2,1H3;(H,6,7)
InChIKeyZEQXTRWSFZDEDW-UHFFFAOYSA-N
MW458.43 g/mol
LogP1.27
Rot. Bonds3

About 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155829094) has the molecular formula C16H22F4N4O5S and a molecular weight of 458.43 g/mol. Its IUPAC name is 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155829094
Molecular FormulaC16H22F4N4O5S
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Name9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O3S.C2HF3O2/c1-2-23(20,21)19-5-3-14(4-6-19)11-18(7-8-22-14)13-16-9-12(15)10-17-13;3-2(4,5)1(6)7/h9-10H,2-8,11H2,1H3;(H,6,7)
InChIKeyZEQXTRWSFZDEDW-UHFFFAOYSA-N
XLogP1.27
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-4-propylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739085
8-(5-Fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739111
4-Ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739113
4-Cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131650300
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
4-(5-Fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372305
9-Ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451027
4-(5-Fluoropyrimidin-2-yl)-9-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451028
9-Cyclopropylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451029
(6R)-4-cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492277
(6S)-4-cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492278

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155829094) is 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is ZEQXTRWSFZDEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3S.C2HF3O2/c1-2-23(20,21)19-5-3-14(4-6-19)11-18(7-8-22-14)13-16-9-12(15)10-17-13;3-2(4,5)1(6)7/h9-10H,2-8,11H2,1H3;(H,6,7).
What are the key properties of 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 458.43 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).