1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea

C19H13BrF3N3O — CID 122180042

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2cccnc2)cc1)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13BrF3N3O/c20-15-8-14(19(21,22)23)9-17(10-15)26-18(27)25-16-5-3-12(4-6-16)13-2-1-7-24-11-13/h1-11H,(H2,25,26,27)
InChIKeyRZJVXSBEHJHQTC-UHFFFAOYSA-N
MW436.23 g/mol
LogP6.17
Rot. Bonds3

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea

1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea (PubChem CID 122180042) has the molecular formula C19H13BrF3N3O and a molecular weight of 436.23 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea
PubChem CID122180042
Molecular FormulaC19H13BrF3N3O
Molecular Weight436.23 g/mol
Exact Mass435.02
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2cccnc2)cc1)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13BrF3N3O/c20-15-8-14(19(21,22)23)9-17(10-15)26-18(27)25-16-5-3-12(4-6-16)13-2-1-7-24-11-13/h1-11H,(H2,25,26,27)
InChIKeyRZJVXSBEHJHQTC-UHFFFAOYSA-N
XLogP6.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.23
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea (CID 122180042) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea is O=C(Nc1ccc(-c2cccnc2)cc1)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The InChIKey is RZJVXSBEHJHQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O/c20-15-8-14(19(21,22)23)9-17(10-15)26-18(27)25-16-5-3-12(4-6-16)13-2-1-7-24-11-13/h1-11H,(H2,25,26,27).
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea has a molecular weight of 436.23 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 122180042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).