1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H24F3N3O3 — CID 25015280

IUPAC1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)16-4-1-5-17(14-16)25-20(28)26-18-6-2-7-19(15-18)30-11-3-8-27-9-12-29-13-10-27/h1-2,4-7,14-15H,3,8-13H2,(H2,25,26,28)
InChIKeyAXUWIQCNRVQDRS-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.45
Rot. Bonds7

About 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25015280) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25015280
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)16-4-1-5-17(14-16)25-20(28)26-18-6-2-7-19(15-18)30-11-3-8-27-9-12-29-13-10-27/h1-2,4-7,14-15H,3,8-13H2,(H2,25,26,28)
InChIKeyAXUWIQCNRVQDRS-UHFFFAOYSA-N
XLogP4.45
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25015280) is 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AXUWIQCNRVQDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c22-21(23,24)16-4-1-5-17(14-16)25-20(28)26-18-6-2-7-19(15-18)30-11-3-8-27-9-12-29-13-10-27/h1-2,4-7,14-15H,3,8-13H2,(H2,25,26,28).
What are the key properties of 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 423.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25015280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).