2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C25H31F4N5O4 — CID 91147909

About 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 91147909) has the molecular formula C25H31F4N5O4 and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 91147909
• Molecular Formula: C25H31F4N5O4
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: [H]/N=C(\C(=O)NCC(F)(F)F)N(c1ccc(CN2CCOCC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O
• InChI: InChI=1S/C25H31F4N5O4/c1-14(2)17-10-18(21(36)11-20(17)35)22(30)34(23(31)24(37)32-13-25(27,28)29)16-4-3-15(19(26)9-16)12-33-5-7-38-8-6-33/h3-4,9-11,14,22,31,35-36H,5-8,12-13,30H2,1-2H3,(H,32,37)/b31-23+
• InChIKey: LTKYNJFUYCCXPQ-UQRQXUALSA-N
• XLogP: 3.31
• TPSA: 135.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 91147909) is 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(c1ccc(CN2CCOCC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O.

What is the InChIKey of 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is LTKYNJFUYCCXPQ-UQRQXUALSA-N. The full InChI is InChI=1S/C25H31F4N5O4/c1-14(2)17-10-18(21(36)11-20(17)35)22(30)34(23(31)24(37)32-13-25(27,28)29)16-4-3-15(19(26)9-16)12-33-5-7-38-8-6-33/h3-4,9-11,14,22,31,35-36H,5-8,12-13,30H2,1-2H3,(H,32,37)/b31-23+.

What are the key properties of 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 541.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 91147909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).