1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea

C18H12F4N4O2 — CID 25231150

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccncn2)cc1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H12F4N4O2/c19-15-6-3-12(9-14(15)18(20,21)22)26-17(27)25-11-1-4-13(5-2-11)28-16-7-8-23-10-24-16/h1-10H,(H2,25,26,27)
InChIKeyLQPCYEKURYURSP-UHFFFAOYSA-N
MW392.31 g/mol
LogP5.07
Rot. Bonds4

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea (PubChem CID 25231150) has the molecular formula C18H12F4N4O2 and a molecular weight of 392.31 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
PubChem CID25231150
Molecular FormulaC18H12F4N4O2
Molecular Weight392.31 g/mol
Exact Mass392.09
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccncn2)cc1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H12F4N4O2/c19-15-6-3-12(9-14(15)18(20,21)22)26-17(27)25-11-1-4-13(5-2-11)28-16-7-8-23-10-24-16/h1-10H,(H2,25,26,27)
InChIKeyLQPCYEKURYURSP-UHFFFAOYSA-N
XLogP5.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
1-(4-methoxyphenyl)-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 58930976
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11531206
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea
CID 69448140
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329083
tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
CID 133058698
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
CID 123983166
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122312192
1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 57329328
N-(4-pyrimidin-4-yloxyphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 155959198

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea (CID 25231150) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea is O=C(Nc1ccc(Oc2ccncn2)cc1)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea?
The InChIKey is LQPCYEKURYURSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O2/c19-15-6-3-12(9-14(15)18(20,21)22)26-17(27)25-11-1-4-13(5-2-11)28-16-7-8-23-10-24-16/h1-10H,(H2,25,26,27).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea has a molecular weight of 392.31 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea is sourced from PubChem (CID 25231150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).