[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid

C22H24Cl2F3N3O6 — CID 171923670

About [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid

[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 171923670) has the molecular formula C22H24Cl2F3N3O6 and a molecular weight of 554.35 g/mol. Its IUPAC name is [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 171923670
• Molecular Formula: C22H24Cl2F3N3O6
• Molecular Weight: 554.35 g/mol
• Exact Mass: 553.10
• IUPAC Name: [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)Nc1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23Cl2N3O4.C2HF3O2/c21-16-6-5-14(9-17(16)22)29-15-7-8-25(11-15)10-13(26)12-28-19-4-2-1-3-18(19)24-20(23)27;3-2(4,5)1(6)7/h1-6,9,13,15,26H,7-8,10-12H2,(H3,23,24,27);(H,6,7)
• InChIKey: GOWUVXIFXWXQSL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 134.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.35
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid (CID 171923670) is [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid is NC(=O)Nc1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is GOWUVXIFXWXQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4.C2HF3O2/c21-16-6-5-14(9-17(16)22)29-15-7-8-25(11-15)10-13(26)12-28-19-4-2-1-3-18(19)24-20(23)27;3-2(4,5)1(6)7/h1-6,9,13,15,26H,7-8,10-12H2,(H3,23,24,27);(H,6,7).

What are the key properties of [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid?

[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 554.35 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).