N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide

C27H35F3N6O4 — CID 143939852

About N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide

N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide (PubChem CID 143939852) has the molecular formula C27H35F3N6O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide
• PubChem CID: 143939852
• Molecular Formula: C27H35F3N6O4
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(/C(=N/[H])C(O)NCC(F)(F)F)c1ccc(C(=O)N2CCN(CC)CC2)cc1
• InChI: InChI=1S/C27H35F3N6O4/c1-4-34-9-11-35(12-10-34)26(40)17-5-7-18(8-6-17)36(24(32)25(39)33-15-27(28,29)30)23(31)20-13-19(16(2)3)21(37)14-22(20)38/h5-8,13-14,16,25,31-33,37-39H,4,9-12,15H2,1-3H3/b31-23+,32-24+
• InChIKey: ZHBGMYGBJYPCIY-QBRCKEFASA-N
• XLogP: 3.28
• TPSA: 147.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide?

The IUPAC name of N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide (CID 143939852) is N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide.

What is the SMILES notation for N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide?

The canonical SMILES for N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(/C(=N/[H])C(O)NCC(F)(F)F)c1ccc(C(=O)N2CCN(CC)CC2)cc1.

What is the InChIKey of N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide?

The InChIKey is ZHBGMYGBJYPCIY-QBRCKEFASA-N. The full InChI is InChI=1S/C27H35F3N6O4/c1-4-34-9-11-35(12-10-34)26(40)17-5-7-18(8-6-17)36(24(32)25(39)33-15-27(28,29)30)23(31)20-13-19(16(2)3)21(37)14-22(20)38/h5-8,13-14,16,25,31-33,37-39H,4,9-12,15H2,1-3H3/b31-23+,32-24+.

What are the key properties of N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide?

N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide has a molecular weight of 564.61 g/mol, XLogP of 3.28, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2,4-dihydroxy-N-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethanimidoyl]-5-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 143939852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).