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

C28H27F8NO6S — CID 118208130

IUPAC4-[(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
SMILESO=C(O)C1CCC(C(=O)N2CC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C[C@H]2CO)CC1
InChIInChI=1S/C28H27F8NO6S/c29-20-9-11-22(12-10-20)44(42,43)25(18-5-7-19(8-6-18)26(30,27(31,32)33)28(34,35)36)13-21(14-38)37(15-25)23(39)16-1-3-17(4-2-16)24(40)41/h5-12,16-17,21,38H,1-4,13-15H2,(H,40,41)/t16?,17?,21-,25?/m0/s1
InChIKeyDATRUSIZUKWQKV-WSRGWKDFSA-N
MW657.58 g/mol
LogP5.27
Rot. Bonds7

About 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

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 (PubChem CID 118208130) has the molecular formula C28H27F8NO6S and a molecular weight of 657.58 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-(hydroxymethyl)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-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118208130
Molecular FormulaC28H27F8NO6S
Molecular Weight657.58 g/mol
Exact Mass657.14
IUPAC Name4-[(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
SMILESO=C(O)C1CCC(C(=O)N2CC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C[C@H]2CO)CC1
InChIInChI=1S/C28H27F8NO6S/c29-20-9-11-22(12-10-20)44(42,43)25(18-5-7-19(8-6-18)26(30,27(31,32)33)28(34,35)36)13-21(14-38)37(15-25)23(39)16-1-3-17(4-2-16)24(40)41/h5-12,16-17,21,38H,1-4,13-15H2,(H,40,41)/t16?,17?,21-,25?/m0/s1
InChIKeyDATRUSIZUKWQKV-WSRGWKDFSA-N
XLogP5.27
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.58
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-(propan-2-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118207889
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
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-[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
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutan-1-amine;hydrochloride
CID 122669304

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-(hydroxymethyl)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-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118208130) is 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.
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-(hydroxymethyl)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-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C[C@H]2CO)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-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is DATRUSIZUKWQKV-WSRGWKDFSA-N. The full InChI is InChI=1S/C28H27F8NO6S/c29-20-9-11-22(12-10-20)44(42,43)25(18-5-7-19(8-6-18)26(30,27(31,32)33)28(34,35)36)13-21(14-38)37(15-25)23(39)16-1-3-17(4-2-16)24(40)41/h5-12,16-17,21,38H,1-4,13-15H2,(H,40,41)/t16?,17?,21-,25?/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-(hydroxymethyl)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-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 657.58 g/mol, XLogP of 5.27, 7 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-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118208130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).