5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde

C22H21F3O3S — CID 88970422

IUPAC5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@@]2(O)C(F)(F)F)s1
InChIInChI=1S/C22H21F3O3S/c23-22(24,25)21(28)13-20(27)18(12-9-15-5-2-1-3-6-15)19(21)8-4-7-16-10-11-17(14-26)29-16/h1-3,5-6,10-11,14,18-20,27-28H,4,7-8,13H2/t18-,19-,20-,21+/m1/s1
InChIKeyRJRCHYJJLGQRHL-NCYKPQTJSA-N
MW422.47 g/mol
LogP4.23
Rot. Bonds5

About 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde

5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde (PubChem CID 88970422) has the molecular formula C22H21F3O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
PubChem CID88970422
Molecular FormulaC22H21F3O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@@]2(O)C(F)(F)F)s1
InChIInChI=1S/C22H21F3O3S/c23-22(24,25)21(28)13-20(27)18(12-9-15-5-2-1-3-6-15)19(21)8-4-7-16-10-11-17(14-26)29-16/h1-3,5-6,10-11,14,18-20,27-28H,4,7-8,13H2/t18-,19-,20-,21+/m1/s1
InChIKeyRJRCHYJJLGQRHL-NCYKPQTJSA-N
XLogP4.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde (CID 88970422) is 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde is O=Cc1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@@]2(O)C(F)(F)F)s1.
What is the InChIKey of 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The InChIKey is RJRCHYJJLGQRHL-NCYKPQTJSA-N. The full InChI is InChI=1S/C22H21F3O3S/c23-22(24,25)21(28)13-20(27)18(12-9-15-5-2-1-3-6-15)19(21)8-4-7-16-10-11-17(14-26)29-16/h1-3,5-6,10-11,14,18-20,27-28H,4,7-8,13H2/t18-,19-,20-,21+/m1/s1.
What are the key properties of 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde?
5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde has a molecular weight of 422.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,4R,5S)-2,4-dihydroxy-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88970422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).