7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid

C25H37F3O6S — CID 54393624

IUPAC7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid
SMILESCS(=O)(=O)C(CCc1ccc(C(F)(F)F)cc1)CCC1C(O)CC(O)C1CCCCCCC(=O)O
InChIInChI=1S/C25H37F3O6S/c1-35(33,34)19(13-10-17-8-11-18(12-9-17)25(26,27)28)14-15-21-20(22(29)16-23(21)30)6-4-2-3-5-7-24(31)32/h8-9,11-12,19-23,29-30H,2-7,10,13-16H2,1H3,(H,31,32)
InChIKeyVIJRXXVESBSXHU-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.61
Rot. Bonds14

About 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid

7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid (PubChem CID 54393624) has the molecular formula C25H37F3O6S and a molecular weight of 522.63 g/mol. Its IUPAC name is 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid
PubChem CID54393624
Molecular FormulaC25H37F3O6S
Molecular Weight522.63 g/mol
Exact Mass522.23
IUPAC Name7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid
SMILESCS(=O)(=O)C(CCc1ccc(C(F)(F)F)cc1)CCC1C(O)CC(O)C1CCCCCCC(=O)O
InChIInChI=1S/C25H37F3O6S/c1-35(33,34)19(13-10-17-8-11-18(12-9-17)25(26,27)28)14-15-21-20(22(29)16-23(21)30)6-4-2-3-5-7-24(31)32/h8-9,11-12,19-23,29-30H,2-7,10,13-16H2,1H3,(H,31,32)
InChIKeyVIJRXXVESBSXHU-UHFFFAOYSA-N
XLogP4.61
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid (CID 54393624) is 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid is CS(=O)(=O)C(CCc1ccc(C(F)(F)F)cc1)CCC1C(O)CC(O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid?
The InChIKey is VIJRXXVESBSXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O6S/c1-35(33,34)19(13-10-17-8-11-18(12-9-17)25(26,27)28)14-15-21-20(22(29)16-23(21)30)6-4-2-3-5-7-24(31)32/h8-9,11-12,19-23,29-30H,2-7,10,13-16H2,1H3,(H,31,32).
What are the key properties of 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid?
7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid has a molecular weight of 522.63 g/mol, XLogP of 4.61, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-dihydroxy-2-[3-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 54393624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).