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

C31H37F3N2O4S — CID 58114085

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 58114085) 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-[[3-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58114085
• 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-[[3-(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(Oc3ncccc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C31H37F3N2O4S/c1-19-7-9-20(10-8-19)28(37)36(25-18-23(15-16-30(2,3)4)41-26(25)29(38)39)21-11-13-22(14-12-21)40-27-24(31(32,33)34)6-5-17-35-27/h5-6,17-22H,7-14H2,1-4H3,(H,38,39)
• InChIKey: LZSNFYCTNSCIPE-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-[[3-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid (CID 58114085) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[3-(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-[[3-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[3-(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(Oc3ncccc3C(F)(F)F)CC2)CC1.

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

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

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[3-(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-[[3-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).