3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile

C28H22F7NO3S — CID 122679521

IUPAC3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
SMILESN#Cc1cccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C28H22F7NO3S/c29-23-10-12-24(13-11-23)40(37,38)25(14-1-2-15-25)21-6-8-22(9-7-21)26(27(30,31)32,28(33,34)35)39-18-20-5-3-4-19(16-20)17-36/h3-13,16H,1-2,14-15,18H2
InChIKeyHERCISARSJREPQ-UHFFFAOYSA-N
MW585.54 g/mol
LogP7.48
Rot. Bonds7

About 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile

3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile (PubChem CID 122679521) has the molecular formula C28H22F7NO3S and a molecular weight of 585.54 g/mol. Its IUPAC name is 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
PubChem CID122679521
Molecular FormulaC28H22F7NO3S
Molecular Weight585.54 g/mol
Exact Mass585.12
IUPAC Name3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
SMILESN#Cc1cccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C28H22F7NO3S/c29-23-10-12-24(13-11-23)40(37,38)25(14-1-2-15-25)21-6-8-22(9-7-21)26(27(30,31)32,28(33,34)35)39-18-20-5-3-4-19(16-20)17-36/h3-13,16H,1-2,14-15,18H2
InChIKeyHERCISARSJREPQ-UHFFFAOYSA-N
XLogP7.48
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)benzene
CID 122677016
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane
CID 123959621
[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid
CID 122669301
4-(benzenesulfonyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-ol
CID 123625430
4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyl-1-(oxan-2-yl)piperidine
CID 175102548
2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone
CID 158947167
N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]pyridine-4-carboxamide
CID 118209345
1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one
CID 118220881
1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 118208143
1-[[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile
CID 123773336
(3S)-1-[[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-hydroxymethyl]pyrrolidine-3-carbonitrile
CID 162595920
4-(benzenesulfonyl)-2-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexan-1-one
CID 123643816

Frequently Asked Questions

What is the IUPAC name of 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile (CID 122679521) is 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile is N#Cc1cccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile?
The InChIKey is HERCISARSJREPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F7NO3S/c29-23-10-12-24(13-11-23)40(37,38)25(14-1-2-15-25)21-6-8-22(9-7-21)26(27(30,31)32,28(33,34)35)39-18-20-5-3-4-19(16-20)17-36/h3-13,16H,1-2,14-15,18H2.
What are the key properties of 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile?
3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile has a molecular weight of 585.54 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 122679521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).