4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C31H32F8N2O6S — CID 118207889

IUPAC4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@@H]1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CN1C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C31H32F8N2O6S/c1-17(2)40-25(42)24-15-28(48(46,47)23-13-11-22(32)12-14-23,16-41(24)26(43)18-3-5-19(6-4-18)27(44)45)20-7-9-21(10-8-20)29(33,30(34,35)36)31(37,38)39/h7-14,17-19,24H,3-6,15-16H2,1-2H3,(H,40,42)(H,44,45)/t18?,19?,24-,28?/m0/s1
InChIKeyQHHYFISFJJLRQC-PFBJZOMCSA-N
MW712.66 g/mol
LogP5.80
Rot. Bonds8

About 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118207889) has the molecular formula C31H32F8N2O6S and a molecular weight of 712.66 g/mol. Its IUPAC name is 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118207889
Molecular FormulaC31H32F8N2O6S
Molecular Weight712.66 g/mol
Exact Mass712.19
IUPAC Name4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@@H]1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CN1C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C31H32F8N2O6S/c1-17(2)40-25(42)24-15-28(48(46,47)23-13-11-22(32)12-14-23,16-41(24)26(43)18-3-5-19(6-4-18)27(44)45)20-7-9-21(10-8-20)29(33,30(34,35)36)31(37,38)39/h7-14,17-19,24H,3-6,15-16H2,1-2H3,(H,40,42)(H,44,45)/t18?,19?,24-,28?/m0/s1
InChIKeyQHHYFISFJJLRQC-PFBJZOMCSA-N
XLogP5.80
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.66
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118208130
4-[(3R)-3-(4-cyclopropylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118208158
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 123522355
4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217593
1-[4-[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 118220925
4-[3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 123360855
4-(fluoromethyl)-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217872
[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
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080
4-[3-[4-[2-(cyclopentylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 123426013
[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone
CID 123975552

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118207889) is 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is CC(C)NC(=O)[C@@H]1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CN1C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is QHHYFISFJJLRQC-PFBJZOMCSA-N. The full InChI is InChI=1S/C31H32F8N2O6S/c1-17(2)40-25(42)24-15-28(48(46,47)23-13-11-22(32)12-14-23,16-41(24)26(43)18-3-5-19(6-4-18)27(44)45)20-7-9-21(10-8-20)29(33,30(34,35)36)31(37,38)39/h7-14,17-19,24H,3-6,15-16H2,1-2H3,(H,40,42)(H,44,45)/t18?,19?,24-,28?/m0/s1.
What are the key properties of 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 712.66 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118207889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).