ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone

C22H26F3NO4S — CID 145415414

IUPACethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
SMILESCC.O=C(COc1ccc(CO)cc1)N1CCC(Sc2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C20H20F3NO4S.C2H6/c21-20(22,23)28-16-2-1-3-17(10-16)29-18-8-9-24(11-18)19(26)13-27-15-6-4-14(12-25)5-7-15;1-2/h1-7,10,18,25H,8-9,11-13H2;1-2H3
InChIKeyPRIVMGXLMNTEOW-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.88
Rot. Bonds7

About ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone

ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone (PubChem CID 145415414) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
PubChem CID145415414
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Nameethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
SMILESCC.O=C(COc1ccc(CO)cc1)N1CCC(Sc2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C20H20F3NO4S.C2H6/c21-20(22,23)28-16-2-1-3-17(10-16)29-18-8-9-24(11-18)19(26)13-27-15-6-4-14(12-25)5-7-15;1-2/h1-7,10,18,25H,8-9,11-13H2;1-2H3
InChIKeyPRIVMGXLMNTEOW-UHFFFAOYSA-N
XLogP4.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate
CID 145415299
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415413
methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982042
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol
CID 164905979
2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone
CID 159955722
2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415459
2-(4-ethylphenoxy)-1-[(3S)-3-phenoxypyrrolidin-1-yl]ethanone
CID 159433651
ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415295
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
CID 145415545
2-(3-ethylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262044
1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270908
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone?
The IUPAC name of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone (CID 145415414) is ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone?
The canonical SMILES for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone is CC.O=C(COc1ccc(CO)cc1)N1CCC(Sc2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone?
The InChIKey is PRIVMGXLMNTEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S.C2H6/c21-20(22,23)28-16-2-1-3-17(10-16)29-18-8-9-24(11-18)19(26)13-27-15-6-4-14(12-25)5-7-15;1-2/h1-7,10,18,25H,8-9,11-13H2;1-2H3.
What are the key properties of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone?
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone has a molecular weight of 457.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 145415414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).