5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

C22H21F3O3S — CID 25153707

IUPAC5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2C(C(F)(F)F)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C22H21F3O3S/c23-22(24,25)18-13-19(26)17(11-9-14-5-2-1-3-6-14)16(18)8-4-7-15-10-12-20(29-15)21(27)28/h1-3,5-6,10,12,16-19,26H,4,7-8,13H2,(H,27,28)/t16-,17-,18?,19-/m1/s1
InChIKeyMAOFDTVJZGIUOB-XGNHVKOBSA-N
MW422.47 g/mol
LogP5.00
Rot. Bonds5

About 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 25153707) has the molecular formula C22H21F3O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID25153707
Molecular FormulaC22H21F3O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2C(C(F)(F)F)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1
InChIInChI=1S/C22H21F3O3S/c23-22(24,25)18-13-19(26)17(11-9-14-5-2-1-3-6-14)16(18)8-4-7-15-10-12-20(29-15)21(27)28/h1-3,5-6,10,12,16-19,26H,4,7-8,13H2,(H,27,28)/t16-,17-,18?,19-/m1/s1
InChIKeyMAOFDTVJZGIUOB-XGNHVKOBSA-N
XLogP5.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic 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 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 25153707) is 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@H]2C(C(F)(F)F)C[C@@H](O)[C@@H]2C#Cc2ccccc2)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is MAOFDTVJZGIUOB-XGNHVKOBSA-N. The full InChI is InChI=1S/C22H21F3O3S/c23-22(24,25)18-13-19(26)17(11-9-14-5-2-1-3-6-14)16(18)8-4-7-15-10-12-20(29-15)21(27)28/h1-3,5-6,10,12,16-19,26H,4,7-8,13H2,(H,27,28)/t16-,17-,18?,19-/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 422.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R)-3-hydroxy-2-(2-phenylethynyl)-5-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25153707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).