1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea

C17H12ClF3N4O — CID 12911668

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea
SMILESO=C(Nc1ccccc1-n1ccnc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O/c18-11-5-6-13(12(9-11)17(19,20)21)23-16(26)24-14-3-1-2-4-15(14)25-8-7-22-10-25/h1-10H,(H2,23,24,26)
InChIKeyZJCUWBIDUSGZGM-UHFFFAOYSA-N
MW380.76 g/mol
LogP5.19
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea (PubChem CID 12911668) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea
PubChem CID12911668
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea
SMILESO=C(Nc1ccccc1-n1ccnc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O/c18-11-5-6-13(12(9-11)17(19,20)21)23-16(26)24-14-3-1-2-4-15(14)25-8-7-22-10-25/h1-10H,(H2,23,24,26)
InChIKeyZJCUWBIDUSGZGM-UHFFFAOYSA-N
XLogP5.19
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.76
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea (CID 12911668) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea is O=C(Nc1ccccc1-n1ccnc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea?
The InChIKey is ZJCUWBIDUSGZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-11-5-6-13(12(9-11)17(19,20)21)23-16(26)24-14-3-1-2-4-15(14)25-8-7-22-10-25/h1-10H,(H2,23,24,26).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea has a molecular weight of 380.76 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-imidazol-1-ylphenyl)urea is sourced from PubChem (CID 12911668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).