1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

C26H32F4N4O6 — CID 162312034

About 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 162312034) has the molecular formula C26H32F4N4O6 and a molecular weight of 572.56 g/mol. Its IUPAC name is 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 162312034
• Molecular Formula: C26H32F4N4O6
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.23
• IUPAC Name: 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Oc1ccc(CNC(=O)N(Cc2ccc([N+](=O)[O-])cc2F)C2CCN(C)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31FN4O4.C2HF3O2/c1-17(2)33-22-8-4-18(5-9-22)15-26-24(30)28(20-10-12-27(3)13-11-20)16-19-6-7-21(29(31)32)14-23(19)25;3-2(4,5)1(6)7/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,26,30);(H,6,7)
• InChIKey: YMGPGPIJEGAJRR-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 125.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 162312034) is 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(CNC(=O)N(Cc2ccc([N+](=O)[O-])cc2F)C2CCN(C)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is YMGPGPIJEGAJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4.C2HF3O2/c1-17(2)33-22-8-4-18(5-9-22)15-26-24(30)28(20-10-12-27(3)13-11-20)16-19-6-7-21(29(31)32)14-23(19)25;3-2(4,5)1(6)7/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,26,30);(H,6,7).

What are the key properties of 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 572.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162312034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).