methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate

C24H25F3O3S — CID 58184488

IUPACmethyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@@]2(O)C(F)(F)F)s1
InChIInChI=1S/C24H25F3O3S/c1-16-15-23(29,24(25,26)27)20(19(16)13-11-17-7-4-3-5-8-17)10-6-9-18-12-14-21(31-18)22(28)30-2/h3-5,7-8,12,14,16,19-20,29H,6,9-10,15H2,1-2H3/t16-,19+,20-,23+/m1/s1
InChIKeyOTHDPLFRSKCSBH-WOSKWAQLSA-N
MW450.52 g/mol
LogP5.47
Rot. Bonds5

About methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58184488) has the molecular formula C24H25F3O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58184488
Molecular FormulaC24H25F3O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Namemethyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@@]2(O)C(F)(F)F)s1
InChIInChI=1S/C24H25F3O3S/c1-16-15-23(29,24(25,26)27)20(19(16)13-11-17-7-4-3-5-8-17)10-6-9-18-12-14-21(31-18)22(28)30-2/h3-5,7-8,12,14,16,19-20,29H,6,9-10,15H2,1-2H3/t16-,19+,20-,23+/m1/s1
InChIKeyOTHDPLFRSKCSBH-WOSKWAQLSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 58184488) is methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@@]2(O)C(F)(F)F)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is OTHDPLFRSKCSBH-WOSKWAQLSA-N. The full InChI is InChI=1S/C24H25F3O3S/c1-16-15-23(29,24(25,26)27)20(19(16)13-11-17-7-4-3-5-8-17)10-6-9-18-12-14-21(31-18)22(28)30-2/h3-5,7-8,12,14,16,19-20,29H,6,9-10,15H2,1-2H3/t16-,19+,20-,23+/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,4R,5S)-2-hydroxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58184488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).