5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C24H24F3NO3S — CID 44513153

IUPAC5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESN#C[C@@H]1C[C@@H](O)[C@H](/C=C/Cc2cccc(C(F)(F)F)c2)[C@H]1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C24H24F3NO3S/c25-24(26,27)17-6-1-4-15(12-17)5-2-9-20-19(16(14-28)13-21(20)29)8-3-7-18-10-11-22(32-18)23(30)31/h1-2,4,6,9-12,16,19-21,29H,3,5,7-8,13H2,(H,30,31)/b9-2+/t16-,19-,20+,21+/m0/s1
InChIKeyVUNTZTROJCGINP-VPVWFPEBSA-N
MW463.52 g/mol
LogP5.72
Rot. Bonds8

About 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 44513153) has the molecular formula C24H24F3NO3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID44513153
Molecular FormulaC24H24F3NO3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESN#C[C@@H]1C[C@@H](O)[C@H](/C=C/Cc2cccc(C(F)(F)F)c2)[C@H]1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C24H24F3NO3S/c25-24(26,27)17-6-1-4-15(12-17)5-2-9-20-19(16(14-28)13-21(20)29)8-3-7-18-10-11-22(32-18)23(30)31/h1-2,4,6,9-12,16,19-21,29H,3,5,7-8,13H2,(H,30,31)/b9-2+/t16-,19-,20+,21+/m0/s1
InChIKeyVUNTZTROJCGINP-VPVWFPEBSA-N
XLogP5.72
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 44513153) is 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is N#C[C@@H]1C[C@@H](O)[C@H](/C=C/Cc2cccc(C(F)(F)F)c2)[C@H]1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is VUNTZTROJCGINP-VPVWFPEBSA-N. The full InChI is InChI=1S/C24H24F3NO3S/c25-24(26,27)17-6-1-4-15(12-17)5-2-9-20-19(16(14-28)13-21(20)29)8-3-7-18-10-11-22(32-18)23(30)31/h1-2,4,6,9-12,16,19-21,29H,3,5,7-8,13H2,(H,30,31)/b9-2+/t16-,19-,20+,21+/m0/s1.
What are the key properties of 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 463.52 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,2R,3R,5R)-5-cyano-3-hydroxy-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 44513153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).