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

C25H27F3O2S — CID 58184465

IUPACmethyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-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(C)C(F)(F)F)s1
InChIInChI=1S/C25H27F3O2S/c1-17-16-24(2,25(26,27)28)21(20(17)14-12-18-8-5-4-6-9-18)11-7-10-19-13-15-22(31-19)23(29)30-3/h4-6,8-9,13,15,17,20-21H,7,10-11,16H2,1-3H3/t17-,20+,21-,24-/m1/s1
InChIKeyKCZDZYGRLDNVJL-CXEBNRJLSA-N
MW448.55 g/mol
LogP6.75
Rot. Bonds5

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

methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58184465) has the molecular formula C25H27F3O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58184465
Molecular FormulaC25H27F3O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Namemethyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-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(C)C(F)(F)F)s1
InChIInChI=1S/C25H27F3O2S/c1-17-16-24(2,25(26,27)28)21(20(17)14-12-18-8-5-4-6-9-18)11-7-10-19-13-15-22(31-19)23(29)30-3/h4-6,8-9,13,15,17,20-21H,7,10-11,16H2,1-3H3/t17-,20+,21-,24-/m1/s1
InChIKeyKCZDZYGRLDNVJL-CXEBNRJLSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 58184465) is methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-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(C)C(F)(F)F)s1.
What is the InChIKey of methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is KCZDZYGRLDNVJL-CXEBNRJLSA-N. The full InChI is InChI=1S/C25H27F3O2S/c1-17-16-24(2,25(26,27)28)21(20(17)14-12-18-8-5-4-6-9-18)11-7-10-19-13-15-22(31-19)23(29)30-3/h4-6,8-9,13,15,17,20-21H,7,10-11,16H2,1-3H3/t17-,20+,21-,24-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2R,4R,5S)-2,4-dimethyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58184465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).