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

C21H23F4N3O3 — CID 25015205

IUPAC1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIInChI=1S/C21H23F4N3O3/c22-18-7-6-17(14-19(18)31-11-1-8-28-9-12-30-13-10-28)27-20(29)26-16-4-2-15(3-5-16)21(23,24)25/h2-7,14H,1,8-13H2,(H2,26,27,29)
InChIKeyWJWOHQXQFPUUDU-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.59
Rot. Bonds7

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

1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 25015205) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID25015205
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Name1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIInChI=1S/C21H23F4N3O3/c22-18-7-6-17(14-19(18)31-11-1-8-28-9-12-30-13-10-28)27-20(29)26-16-4-2-15(3-5-16)21(23,24)25/h2-7,14H,1,8-13H2,(H2,26,27,29)
InChIKeyWJWOHQXQFPUUDU-UHFFFAOYSA-N
XLogP4.59
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.59
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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Related Compounds

1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
1-[4-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46889204
1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 66680715
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 25015279
1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 148671648
1-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylurea
CID 90894366
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
CID 118669368
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea
CID 118665886
2-(2-morpholin-4-ylethylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108994837
N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 175110324
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
N-[3-[(Z)-1-(methylamino)prop-1-enyl]-4-(2-morpholin-4-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143232391

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 25015205) is 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(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-(trifluoromethyl)phenyl]urea?
The InChIKey is WJWOHQXQFPUUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3/c22-18-7-6-17(14-19(18)31-11-1-8-28-9-12-30-13-10-28)27-20(29)26-16-4-2-15(3-5-16)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-(trifluoromethyl)phenyl]urea?
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 441.43 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25015205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).