2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C25H38F3N5O3 — CID 91419804

About 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 91419804) has the molecular formula C25H38F3N5O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 91419804
• Molecular Formula: C25H38F3N5O3
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.29
• IUPAC Name: 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: [H]/N=C(\C(=O)NCC(F)(F)F)N(C1CCC(N2CCCCC2)CC1)C(N)c1cc(C(C)C)c(O)cc1O
• InChI: InChI=1S/C25H38F3N5O3/c1-15(2)18-12-19(21(35)13-20(18)34)22(29)33(23(30)24(36)31-14-25(26,27)28)17-8-6-16(7-9-17)32-10-4-3-5-11-32/h12-13,15-17,22,30,34-35H,3-11,14,29H2,1-2H3,(H,31,36)/b30-23+
• InChIKey: HJKLSNGPABBRNI-JJKYIXSRSA-N
• XLogP: 3.93
• TPSA: 125.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 91419804) is 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(C1CCC(N2CCCCC2)CC1)C(N)c1cc(C(C)C)c(O)cc1O.

What is the InChIKey of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is HJKLSNGPABBRNI-JJKYIXSRSA-N. The full InChI is InChI=1S/C25H38F3N5O3/c1-15(2)18-12-19(21(35)13-20(18)34)22(29)33(23(30)24(36)31-14-25(26,27)28)17-8-6-16(7-9-17)32-10-4-3-5-11-32/h12-13,15-17,22,30,34-35H,3-11,14,29H2,1-2H3,(H,31,36)/b30-23+.

What are the key properties of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 513.61 g/mol, XLogP of 3.93, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 91419804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).