1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone

C35H33F10N3O6S — CID 123429997

IUPAC1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C(F)(F)F)ccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H33F10N3O6S/c1-22(49)46-15-17-47(18-16-46)30(50)48-14-13-31(21-48,55(51,52)28-11-9-27(36)10-12-28)24-5-7-25(8-6-24)32(34(40,41)42,35(43,44)45)54-20-23-3-4-26(33(37,38)39)19-29(23)53-2/h3-12,19H,13-18,20-21H2,1-2H3
InChIKeyYTISDEJFPYIRCD-UHFFFAOYSA-N
MW813.71 g/mol
LogP7.05
Rot. Bonds8

About 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone

1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 123429997) has the molecular formula C35H33F10N3O6S and a molecular weight of 813.71 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
PubChem CID123429997
Molecular FormulaC35H33F10N3O6S
Molecular Weight813.71 g/mol
Exact Mass813.19
IUPAC Name1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C(F)(F)F)ccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H33F10N3O6S/c1-22(49)46-15-17-47(18-16-46)30(50)48-14-13-31(21-48,55(51,52)28-11-9-27(36)10-12-28)24-5-7-25(8-6-24)32(34(40,41)42,35(43,44)45)54-20-23-3-4-26(33(37,38)39)19-29(23)53-2/h3-12,19H,13-18,20-21H2,1-2H3
InChIKeyYTISDEJFPYIRCD-UHFFFAOYSA-N
XLogP7.05
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.71
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methoxy-4-methylphenyl)methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
CID 118217798
1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone
CID 144882417
1-[4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-hydroxypiperidin-1-yl]ethanone
CID 118208125
1-[(2R)-4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone
CID 118217755
1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 118208027
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 118208041
tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate
CID 118218331
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 118217725
2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 118217716
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 118217713
(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 118217712
4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 118217688

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (CID 123429997) is 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is COc1cc(C(F)(F)F)ccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)N3CCN(C(C)=O)CC3)C2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is YTISDEJFPYIRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F10N3O6S/c1-22(49)46-15-17-47(18-16-46)30(50)48-14-13-31(21-48,55(51,52)28-11-9-27(36)10-12-28)24-5-7-25(8-6-24)32(34(40,41)42,35(43,44)45)54-20-23-3-4-26(33(37,38)39)19-29(23)53-2/h3-12,19H,13-18,20-21H2,1-2H3.
What are the key properties of 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 813.71 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123429997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).