3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid

C22H21F5O4S — CID 10184042

IUPAC3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H21F5O4S/c23-16-4-7-19(24)18(13-16)21(11-9-14(10-12-21)1-8-20(28)29)32(30,31)17-5-2-15(3-6-17)22(25,26)27/h2-7,13-14H,1,8-12H2,(H,28,29)
InChIKeyOYRPKHQKLKTSDV-UHFFFAOYSA-N
MW476.46 g/mol
LogP5.71
Rot. Bonds6

About 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid

3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid (PubChem CID 10184042) has the molecular formula C22H21F5O4S and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid
PubChem CID10184042
Molecular FormulaC22H21F5O4S
Molecular Weight476.46 g/mol
Exact Mass476.11
IUPAC Name3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H21F5O4S/c23-16-4-7-19(24)18(13-16)21(11-9-14(10-12-21)1-8-20(28)29)32(30,31)17-5-2-15(3-6-17)22(25,26)27/h2-7,13-14H,1,8-12H2,(H,28,29)
InChIKeyOYRPKHQKLKTSDV-UHFFFAOYSA-N
XLogP5.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulindac Sulfone
CID 5472495
Mk-0752
CID 9803433
[2-(Biphenyl-4-sulfonyl)phenyl]acetic Acid
CID 44479701
(Z)-5-Fluoro-2-methyl-1-[p-(methylsulfonyl)benzylidene]indene-3-acetic acid
CID 6158261
3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
2-{4-[(4-Chlorobenzene)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}acetic acid
CID 16681308
2-[6-Fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 114866
(2R)-3-(4-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390519
cis-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid
CID 44413670
trans-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid
CID 44413689
2-[2-[4-(4-Fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
CID 121472069

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid?
The IUPAC name of 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid (CID 10184042) is 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid is O=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid?
The InChIKey is OYRPKHQKLKTSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5O4S/c23-16-4-7-19(24)18(13-16)21(11-9-14(10-12-21)1-8-20(28)29)32(30,31)17-5-2-15(3-6-17)22(25,26)27/h2-7,13-14H,1,8-12H2,(H,28,29).
What are the key properties of 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid?
3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid has a molecular weight of 476.46 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid is sourced from PubChem (CID 10184042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).