4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C28H28F7NO6S — CID 118208197

IUPAC4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)c1
InChIInChI=1S/C28H28F7NO6S/c1-42-21-3-2-4-22(15-21)43(40,41)25(13-14-36(16-25)23(37)17-5-7-18(8-6-17)24(38)39)19-9-11-20(12-10-19)26(29,27(30,31)32)28(33,34)35/h2-4,9-12,15,17-18H,5-8,13-14,16H2,1H3,(H,38,39)
InChIKeyJXAKXGZMERKCMN-UHFFFAOYSA-N
MW639.59 g/mol
LogP5.78
Rot. Bonds7

About 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118208197) has the molecular formula C28H28F7NO6S and a molecular weight of 639.59 g/mol. Its IUPAC name is 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118208197
Molecular FormulaC28H28F7NO6S
Molecular Weight639.59 g/mol
Exact Mass639.15
IUPAC Name4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)c1
InChIInChI=1S/C28H28F7NO6S/c1-42-21-3-2-4-22(15-21)43(40,41)25(13-14-36(16-25)23(37)17-5-7-18(8-6-17)24(38)39)19-9-11-20(12-10-19)26(29,27(30,31)32)28(33,34)35/h2-4,9-12,15,17-18H,5-8,13-14,16H2,1H3,(H,38,39)
InChIKeyJXAKXGZMERKCMN-UHFFFAOYSA-N
XLogP5.78
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[3-(3-chlorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118207913
4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(2-methylpropyl)phenyl]sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217898
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-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217890
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
cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone
CID 134374196
3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile
CID 118218401
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-[(3S)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 131636475
[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 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118208197) is 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is COc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)c1.
What is the InChIKey of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is JXAKXGZMERKCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F7NO6S/c1-42-21-3-2-4-22(15-21)43(40,41)25(13-14-36(16-25)23(37)17-5-7-18(8-6-17)24(38)39)19-9-11-20(12-10-19)26(29,27(30,31)32)28(33,34)35/h2-4,9-12,15,17-18H,5-8,13-14,16H2,1H3,(H,38,39).
What are the key properties of 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 639.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118208197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).