4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid

C25H29Cl2FN2O3S — CID 88935364

About 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid

4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid (PubChem CID 88935364) has the molecular formula C25H29Cl2FN2O3S and a molecular weight of 527.49 g/mol. Its IUPAC name is 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid
• PubChem CID: 88935364
• Molecular Formula: C25H29Cl2FN2O3S
• Molecular Weight: 527.49 g/mol
• Exact Mass: 526.13
• IUPAC Name: 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid
• SMILES: CC(C)(C)C#CC1CC(N(C(=O)c2ccc(Cl)cc2Cl)C2CCN(CCF)CC2)=C(C(=O)O)S1
• InChI: InChI=1S/C25H29Cl2FN2O3S/c1-25(2,3)9-6-18-15-21(22(34-18)24(32)33)30(17-7-11-29(12-8-17)13-10-28)23(31)19-5-4-16(26)14-20(19)27/h4-5,14,17-18H,7-8,10-13,15H2,1-3H3,(H,32,33)
• InChIKey: XDNUUAFFCIZRHL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid?

The IUPAC name of 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid (CID 88935364) is 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid.

What is the SMILES notation for 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid?

The canonical SMILES for 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid is CC(C)(C)C#CC1CC(N(C(=O)c2ccc(Cl)cc2Cl)C2CCN(CCF)CC2)=C(C(=O)O)S1.

What is the InChIKey of 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid?

The InChIKey is XDNUUAFFCIZRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O3S/c1-25(2,3)9-6-18-15-21(22(34-18)24(32)33)30(17-7-11-29(12-8-17)13-10-28)23(31)19-5-4-16(26)14-20(19)27/h4-5,14,17-18H,7-8,10-13,15H2,1-3H3,(H,32,33).

What are the key properties of 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid?

4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid has a molecular weight of 527.49 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dichlorobenzoyl)-[1-(2-fluoroethyl)piperidin-4-yl]amino]-2-(3,3-dimethylbut-1-ynyl)-2,3-dihydrothiophene-5-carboxylic acid is sourced from PubChem (CID 88935364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).