2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid

C33H26Cl2F3N3O4S2 — CID 59210015

About 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid

2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 59210015) has the molecular formula C33H26Cl2F3N3O4S2 and a molecular weight of 720.62 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 59210015
• Molecular Formula: C33H26Cl2F3N3O4S2
• Molecular Weight: 720.62 g/mol
• Exact Mass: 719.07
• IUPAC Name: 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: O=C(O)C1CSC(c2ccc(Cl)c(Cl)c2)N1C(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
• InChI: InChI=1S/C33H26Cl2F3N3O4S2/c34-24-10-7-20(15-25(24)35)31-41(27(17-47-31)32(44)45)30(43)26-16-46-28(39-26)19-11-13-40(14-12-19)29(42)23-4-2-1-3-22(23)18-5-8-21(9-6-18)33(36,37)38/h1-10,15-16,19,27,31H,11-14,17H2,(H,44,45)
• InChIKey: QGZKGEPANBPYAS-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.62
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 59210015) is 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2ccc(Cl)c(Cl)c2)N1C(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is QGZKGEPANBPYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2F3N3O4S2/c34-24-10-7-20(15-25(24)35)31-41(27(17-47-31)32(44)45)30(43)26-16-46-28(39-26)19-11-13-40(14-12-19)29(42)23-4-2-1-3-22(23)18-5-8-21(9-6-18)33(36,37)38/h1-10,15-16,19,27,31H,11-14,17H2,(H,44,45).

What are the key properties of 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid?

2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 720.62 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 59210015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).