7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H19F4N3O5S — CID 155854814

IUPAC7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1CCC2(CC(n3ccnc3)CO2)C1
InChIInChI=1S/C16H18FN3O3S.C2HF3O2/c17-13-1-3-15(4-2-13)24(21,22)20-7-5-16(11-20)9-14(10-23-16)19-8-6-18-12-19;3-2(4,5)1(6)7/h1-4,6,8,12,14H,5,7,9-11H2;(H,6,7)
InChIKeyLVOCQKBXJSEBND-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.45
Rot. Bonds3

About 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155854814) has the molecular formula C18H19F4N3O5S and a molecular weight of 465.43 g/mol. Its IUPAC name is 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155854814
Molecular FormulaC18H19F4N3O5S
Molecular Weight465.43 g/mol
Exact Mass465.10
IUPAC Name7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1CCC2(CC(n3ccnc3)CO2)C1
InChIInChI=1S/C16H18FN3O3S.C2HF3O2/c17-13-1-3-15(4-2-13)24(21,22)20-7-5-16(11-20)9-14(10-23-16)19-8-6-18-12-19;3-2(4,5)1(6)7/h1-4,6,8,12,14H,5,7,9-11H2;(H,6,7)
InChIKeyLVOCQKBXJSEBND-UHFFFAOYSA-N
XLogP2.45
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852803
7-[(4-fluorophenyl)methyl]-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
CID 134071124
(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850175
8-(4-fluorophenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
CID 169144154
(1-fluorocyclobutyl)-(3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 131685167
(3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124520610
(3R)-8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97450586
7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 131659830
(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-thiophen-3-ylmethanone
CID 134075043
[(3S,5S)-3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methylfuran-3-yl)methanone
CID 97371862
1-(4-fluorophenyl)sulfonyl-4-imidazol-1-yl-N,N-dimethylpiperidine-4-carboxamide
CID 155874322
(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860677

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155854814) is 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1CCC2(CC(n3ccnc3)CO2)C1.
What is the InChIKey of 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is LVOCQKBXJSEBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S.C2HF3O2/c17-13-1-3-15(4-2-13)24(21,22)20-7-5-16(11-20)9-14(10-23-16)19-8-6-18-12-19;3-2(4,5)1(6)7/h1-4,6,8,12,14H,5,7,9-11H2;(H,6,7).
What are the key properties of 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 465.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).