5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C23H22ClF3O3S — CID 44516885

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C23H22ClF3O3S/c24-19-13-20(28)18(9-2-5-14-4-1-6-15(12-14)23(25,26)27)17(19)8-3-7-16-10-11-21(31-16)22(29)30/h1,4-6,9-12,17-20,28H,3,7-8,13H2,(H,29,30)/t2?,17-,18-,19-,20-/m1/s1
InChIKeyXSBZPTYEJNSKSD-BIDBHKLCSA-N
MW470.94 g/mol
LogP6.26
Rot. Bonds7

About 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 44516885) has the molecular formula C23H22ClF3O3S and a molecular weight of 470.94 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID44516885
Molecular FormulaC23H22ClF3O3S
Molecular Weight470.94 g/mol
Exact Mass470.09
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C23H22ClF3O3S/c24-19-13-20(28)18(9-2-5-14-4-1-6-15(12-14)23(25,26)27)17(19)8-3-7-16-10-11-21(31-16)22(29)30/h1,4-6,9-12,17-20,28H,3,7-8,13H2,(H,29,30)/t2?,17-,18-,19-,20-/m1/s1
InChIKeyXSBZPTYEJNSKSD-BIDBHKLCSA-N
XLogP6.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 44516885) is 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(C(F)(F)F)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is XSBZPTYEJNSKSD-BIDBHKLCSA-N. The full InChI is InChI=1S/C23H22ClF3O3S/c24-19-13-20(28)18(9-2-5-14-4-1-6-15(12-14)23(25,26)27)17(19)8-3-7-16-10-11-21(31-16)22(29)30/h1,4-6,9-12,17-20,28H,3,7-8,13H2,(H,29,30)/t2?,17-,18-,19-,20-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 470.94 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]propa-1,2-dienyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 44516885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).