4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid

C26H25F3O4S — CID 68851674

IUPAC4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H25F3O4S/c1-16(2)13-23(25(30)31)22-14-20(17-7-5-4-6-8-17)21(15-24(22)26(27,28)29)18-9-11-19(12-10-18)34(3,32)33/h4-12,14-16,23H,13H2,1-3H3,(H,30,31)
InChIKeyLLFJZFMHLLWCCJ-UHFFFAOYSA-N
MW490.54 g/mol
LogP6.66
Rot. Bonds7

About 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid

4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 68851674) has the molecular formula C26H25F3O4S and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID68851674
Molecular FormulaC26H25F3O4S
Molecular Weight490.54 g/mol
Exact Mass490.14
IUPAC Name4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H25F3O4S/c1-16(2)13-23(25(30)31)22-14-20(17-7-5-4-6-8-17)21(15-24(22)26(27,28)29)18-9-11-19(12-10-18)34(3,32)33/h4-12,14-16,23H,13H2,1-3H3,(H,30,31)
InChIKeyLLFJZFMHLLWCCJ-UHFFFAOYSA-N
XLogP6.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid
CID 141222307
4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid
CID 174583563
[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-phenylmethanol
CID 142774744
5-methylsulfonyl-2-phenylphenol
CID 170991477
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
CID 122049106
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
CID 158718843
4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
CID 142789787
4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 89423613
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 3464013

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid (CID 68851674) is 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is LLFJZFMHLLWCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O4S/c1-16(2)13-23(25(30)31)22-14-20(17-7-5-4-6-8-17)21(15-24(22)26(27,28)29)18-9-11-19(12-10-18)34(3,32)33/h4-12,14-16,23H,13H2,1-3H3,(H,30,31).
What are the key properties of 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 490.54 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 68851674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).