5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide

C24H20ClF3N4O3S — CID 43914921

About 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 43914921) has the molecular formula C24H20ClF3N4O3S and a molecular weight of 536.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 43914921
• Molecular Formula: C24H20ClF3N4O3S
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.09
• IUPAC Name: 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C24H20ClF3N4O3S/c25-16-3-1-15(2-4-16)19-9-10-20(35-19)21(33)30-23(36)29-17-5-7-18(8-6-17)31-11-13-32(14-12-31)22(34)24(26,27)28/h1-10H,11-14H2,(H2,29,30,33,36)
• InChIKey: GRNBXNXWSRDCIA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (CID 43914921) is 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

The InChIKey is GRNBXNXWSRDCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3S/c25-16-3-1-15(2-4-16)19-9-10-20(35-19)21(33)30-23(36)29-17-5-7-18(8-6-17)31-11-13-32(14-12-31)22(34)24(26,27)28/h1-10H,11-14H2,(H2,29,30,33,36).

What are the key properties of 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 536.96 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 43914921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).