N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid

C22H30F4N4O6S — CID 71657751

IUPACN-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1noc(N2CCC(N(C)CCOc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29FN4O4S.C2HF3O2/c1-14(2)19-22-20(29-23-19)25-9-7-15(8-10-25)24(3)11-12-28-16-5-6-18(17(21)13-16)30(4,26)27;3-2(4,5)1(6)7/h5-6,13-15H,7-12H2,1-4H3;(H,6,7)
InChIKeyJKDKKWNLLDAWEA-UHFFFAOYSA-N
MW554.56 g/mol
LogP3.35
Rot. Bonds8

About N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid

N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 71657751) has the molecular formula C22H30F4N4O6S and a molecular weight of 554.56 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID71657751
Molecular FormulaC22H30F4N4O6S
Molecular Weight554.56 g/mol
Exact Mass554.18
IUPAC NameN-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1noc(N2CCC(N(C)CCOc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29FN4O4S.C2HF3O2/c1-14(2)19-22-20(29-23-19)25-9-7-15(8-10-25)24(3)11-12-28-16-5-6-18(17(21)13-16)30(4,26)27;3-2(4,5)1(6)7/h5-6,13-15H,7-12H2,1-4H3;(H,6,7)
InChIKeyJKDKKWNLLDAWEA-UHFFFAOYSA-N
XLogP3.35
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-methyl-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine
CID 71657206
methyl 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 143923614
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
CID 59161816
(5Z)-5-[[4-[2-[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71656539
[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 67388871
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide
CID 129309942
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-(2-fluoropropyl)-N-methylacetamide
CID 70856331
5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 68548914
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxan-4-yl)acetamide
CID 66563145
[(2E)-2-(aminomethylidene)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 143923627
(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
CID 25222017

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 71657751) is N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid is CC(C)c1noc(N2CCC(N(C)CCOc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JKDKKWNLLDAWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O4S.C2HF3O2/c1-14(2)19-22-20(29-23-19)25-9-7-15(8-10-25)24(3)11-12-28-16-5-6-18(17(21)13-16)30(4,26)27;3-2(4,5)1(6)7/h5-6,13-15H,7-12H2,1-4H3;(H,6,7).
What are the key properties of N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 554.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoro-4-methylsulfonylphenoxy)ethyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71657751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).