2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

C23H25Cl2F3N2O5S2 — CID 69323867

IUPAC2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(COCC1CCCN1S(=O)(=O)c1cc(Cl)sc1Cl)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25Cl2F3N2O5S2/c24-19-12-18(21(25)36-19)37(33,34)30-8-2-5-17(30)13-35-14-20(31)29-9-6-22(32,7-10-29)15-3-1-4-16(11-15)23(26,27)28/h1,3-4,11-12,17,32H,2,5-10,13-14H2
InChIKeyXIFIVBSTPOHDJI-UHFFFAOYSA-N
MW601.50 g/mol
LogP4.75
Rot. Bonds7

About 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (PubChem CID 69323867) has the molecular formula C23H25Cl2F3N2O5S2 and a molecular weight of 601.50 g/mol. Its IUPAC name is 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
PubChem CID69323867
Molecular FormulaC23H25Cl2F3N2O5S2
Molecular Weight601.50 g/mol
Exact Mass600.05
IUPAC Name2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(COCC1CCCN1S(=O)(=O)c1cc(Cl)sc1Cl)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25Cl2F3N2O5S2/c24-19-12-18(21(25)36-19)37(33,34)30-8-2-5-17(30)13-35-14-20(31)29-9-6-22(32,7-10-29)15-3-1-4-16(11-15)23(26,27)28/h1,3-4,11-12,17,32H,2,5-10,13-14H2
InChIKeyXIFIVBSTPOHDJI-UHFFFAOYSA-N
XLogP4.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 68804697
[(2S)-1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methanol
CID 66261155
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24771854
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 67454411
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 67454318
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25010342
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid
CID 59746470
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
5-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 131943491
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67454837
2-[[(2S)-1-(2,3-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 129385003
1-(3-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3282411

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (CID 69323867) is 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is O=C(COCC1CCCN1S(=O)(=O)c1cc(Cl)sc1Cl)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The InChIKey is XIFIVBSTPOHDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F3N2O5S2/c24-19-12-18(21(25)36-19)37(33,34)30-8-2-5-17(30)13-35-14-20(31)29-9-6-22(32,7-10-29)15-3-1-4-16(11-15)23(26,27)28/h1,3-4,11-12,17,32H,2,5-10,13-14H2.
What are the key properties of 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 601.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 69323867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).