9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C16H23F3N4O5S — CID 155828430

IUPAC9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-2-22(19,20)18-8-3-5-14(11-18)9-12(10-21-14)17-13-15-6-4-7-16-13;3-2(4,5)1(6)7/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,15,16,17);(H,6,7)
InChIKeyBJTXIWYWCWYMOZ-UHFFFAOYSA-N
MW440.44 g/mol
LogP1.50
Rot. Bonds4

About 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155828430) has the molecular formula C16H23F3N4O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155828430
Molecular FormulaC16H23F3N4O5S
Molecular Weight440.44 g/mol
Exact Mass440.13
IUPAC Name9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-2-22(19,20)18-8-3-5-14(11-18)9-12(10-21-14)17-13-15-6-4-7-16-13;3-2(4,5)1(6)7/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,15,16,17);(H,6,7)
InChIKeyBJTXIWYWCWYMOZ-UHFFFAOYSA-N
XLogP1.50
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739544
8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743445
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
(3R,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489485
(3S,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489486
(3R,5S)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489487
(3S,5S)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489488
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489493
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489494
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98778209
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98778210
(3R,5R)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813715

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155828430) is 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BJTXIWYWCWYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S.C2HF3O2/c1-2-22(19,20)18-8-3-5-14(11-18)9-12(10-21-14)17-13-15-6-4-7-16-13;3-2(4,5)1(6)7/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,15,16,17);(H,6,7).
What are the key properties of 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).