1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea

C19H13BrF3N3O2 — CID 122180043

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2cccnc2)cc1)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C19H13BrF3N3O2/c20-14-5-8-16(17(10-14)28-19(21,22)23)26-18(27)25-15-6-3-12(4-7-15)13-2-1-9-24-11-13/h1-11H,(H2,25,26,27)
InChIKeyMCYHSQUZWUNKPR-UHFFFAOYSA-N
MW452.23 g/mol
LogP6.05
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea (PubChem CID 122180043) has the molecular formula C19H13BrF3N3O2 and a molecular weight of 452.23 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea
PubChem CID122180043
Molecular FormulaC19H13BrF3N3O2
Molecular Weight452.23 g/mol
Exact Mass451.01
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2cccnc2)cc1)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C19H13BrF3N3O2/c20-14-5-8-16(17(10-14)28-19(21,22)23)26-18(27)25-15-6-3-12(4-7-15)13-2-1-9-24-11-13/h1-11H,(H2,25,26,27)
InChIKeyMCYHSQUZWUNKPR-UHFFFAOYSA-N
XLogP6.05
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.23
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea (CID 122180043) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea is O=C(Nc1ccc(-c2cccnc2)cc1)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The InChIKey is MCYHSQUZWUNKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O2/c20-14-5-8-16(17(10-14)28-19(21,22)23)26-18(27)25-15-6-3-12(4-7-15)13-2-1-9-24-11-13/h1-11H,(H2,25,26,27).
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea has a molecular weight of 452.23 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(4-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 122180043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).