2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C22H22F4N2O7 — CID 146060831

About 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060831) has the molecular formula C22H22F4N2O7 and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060831
• Molecular Formula: C22H22F4N2O7
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.14
• IUPAC Name: 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CN(CC1COCCO1)c1ccc(NC(=O)c2ccc(F)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21FN2O5.C2HF3O2/c1-23(11-16-12-27-8-9-28-16)18-7-6-15(10-17(18)20(25)26)22-19(24)13-2-4-14(21)5-3-13;3-2(4,5)1(6)7/h2-7,10,16H,8-9,11-12H2,1H3,(H,22,24)(H,25,26);(H,6,7)
• InChIKey: WCUVDHUZZXEOQH-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060831) is 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is CN(CC1COCCO1)c1ccc(NC(=O)c2ccc(F)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WCUVDHUZZXEOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5.C2HF3O2/c1-23(11-16-12-27-8-9-28-16)18-7-6-15(10-17(18)20(25)26)22-19(24)13-2-4-14(21)5-3-13;3-2(4,5)1(6)7/h2-7,10,16H,8-9,11-12H2,1H3,(H,22,24)(H,25,26);(H,6,7).

What are the key properties of 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 502.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).