1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea

C26H20F4N4O — CID 89129602

IUPAC1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea
SMILESNc1cccc(-c2ccc(N(Cc3ccccn3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C26H20F4N4O/c27-24-12-9-20(15-23(24)26(28,29)30)33-25(35)34(16-21-6-1-2-13-32-21)22-10-7-17(8-11-22)18-4-3-5-19(31)14-18/h1-15H,16,31H2,(H,33,35)
InChIKeyONMKGAHBVYTONZ-UHFFFAOYSA-N
MW480.47 g/mol
LogP6.73
Rot. Bonds5

About 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea

1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea (PubChem CID 89129602) has the molecular formula C26H20F4N4O and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea
PubChem CID89129602
Molecular FormulaC26H20F4N4O
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea
SMILESNc1cccc(-c2ccc(N(Cc3ccccn3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C26H20F4N4O/c27-24-12-9-20(15-23(24)26(28,29)30)33-25(35)34(16-21-6-1-2-13-32-21)22-10-7-17(8-11-22)18-4-3-5-19(31)14-18/h1-15H,16,31H2,(H,33,35)
InChIKeyONMKGAHBVYTONZ-UHFFFAOYSA-N
XLogP6.73
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea (CID 89129602) is 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea is Nc1cccc(-c2ccc(N(Cc3ccccn3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea?
The InChIKey is ONMKGAHBVYTONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O/c27-24-12-9-20(15-23(24)26(28,29)30)33-25(35)34(16-21-6-1-2-13-32-21)22-10-7-17(8-11-22)18-4-3-5-19(31)14-18/h1-15H,16,31H2,(H,33,35).
What are the key properties of 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea?
1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea has a molecular weight of 480.47 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 89129602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).