5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid

C31H37F3N2O4S — CID 50906152

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 50906152) has the molecular formula C31H37F3N2O4S and a molecular weight of 590.71 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 50906152
• Molecular Formula: C31H37F3N2O4S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.24
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccc(C(F)(F)F)n3)CC2)CC1
• InChI: InChI=1S/C31H37F3N2O4S/c1-19-8-10-20(11-9-19)28(37)36(24-18-23(16-17-30(2,3)4)41-27(24)29(38)39)21-12-14-22(15-13-21)40-26-7-5-6-25(35-26)31(32,33)34/h5-7,18-22H,8-15H2,1-4H3,(H,38,39)
• InChIKey: ZELFQVIBDGGTPC-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (CID 50906152) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccc(C(F)(F)F)n3)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is ZELFQVIBDGGTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O4S/c1-19-8-10-20(11-9-19)28(37)36(24-18-23(16-17-30(2,3)4)41-27(24)29(38)39)21-12-14-22(15-13-21)40-26-7-5-6-25(35-26)31(32,33)34/h5-7,18-22H,8-15H2,1-4H3,(H,38,39).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 590.71 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 50906152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).