cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

C25H24F7NO3S — CID 134373655

IUPACcyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H24F7NO3S/c26-19-9-11-20(12-10-19)37(36)22(13-14-33(15-22)21(34)16-3-1-2-4-16)17-5-7-18(8-6-17)23(35,24(27,28)29)25(30,31)32/h5-12,16,35H,1-4,13-15H2
InChIKeyRFYQKUCKURITGS-UHFFFAOYSA-N
MW551.52 g/mol
LogP5.56
Rot. Bonds5

About cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 134373655) has the molecular formula C25H24F7NO3S and a molecular weight of 551.52 g/mol. Its IUPAC name is cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID134373655
Molecular FormulaC25H24F7NO3S
Molecular Weight551.52 g/mol
Exact Mass551.14
IUPAC Namecyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H24F7NO3S/c26-19-9-11-20(12-10-19)37(36)22(13-14-33(15-22)21(34)16-3-1-2-4-16)17-5-7-18(8-6-17)23(35,24(27,28)29)25(30,31)32/h5-12,16,35H,1-4,13-15H2
InChIKeyRFYQKUCKURITGS-UHFFFAOYSA-N
XLogP5.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 134374340
cyclohexyl-[(3R)-3-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
CID 134374259
cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
CID 134374390
4-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 134374325
(1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid
CID 134374293
1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134507077
tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
CID 134373984
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile
CID 134373669
N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide
CID 144882311
4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 153313913
1-(cyclopentanecarbonyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
CID 46213193
[4-(aminomethyl)cyclohexyl]-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 123340507

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 134373655) is cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is O=C(C1CCCC1)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1.
What is the InChIKey of cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is RFYQKUCKURITGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7NO3S/c26-19-9-11-20(12-10-19)37(36)22(13-14-33(15-22)21(34)16-3-1-2-4-16)17-5-7-18(8-6-17)23(35,24(27,28)29)25(30,31)32/h5-12,16,35H,1-4,13-15H2.
What are the key properties of cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 551.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).