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

C21H23F4N3O4 — CID 25015206

IUPAC1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIInChI=1S/C21H23F4N3O4/c22-18-7-4-16(14-19(18)31-11-1-8-28-9-12-30-13-10-28)27-20(29)26-15-2-5-17(6-3-15)32-21(23,24)25/h2-7,14H,1,8-13H2,(H2,26,27,29)
InChIKeyONFYRYNRAIDLRW-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.47
Rot. Bonds8

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

1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 25015206) has the molecular formula C21H23F4N3O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID25015206
Molecular FormulaC21H23F4N3O4
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIInChI=1S/C21H23F4N3O4/c22-18-7-4-16(14-19(18)31-11-1-8-28-9-12-30-13-10-28)27-20(29)26-15-2-5-17(6-3-15)32-21(23,24)25/h2-7,14H,1,8-13H2,(H2,26,27,29)
InChIKeyONFYRYNRAIDLRW-UHFFFAOYSA-N
XLogP4.47
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 25015206) is 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1.
What is the InChIKey of 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ONFYRYNRAIDLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O4/c22-18-7-4-16(14-19(18)31-11-1-8-28-9-12-30-13-10-28)27-20(29)26-15-2-5-17(6-3-15)32-21(23,24)25/h2-7,14H,1,8-13H2,(H2,26,27,29).
What are the key properties of 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 457.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 25015206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).