1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea

C16H13F3N4O2 — CID 48759412

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N4O2/c1-8-2-3-9(6-11(8)16(17,18)19)20-14(24)21-10-4-5-12-13(7-10)23-15(25)22-12/h2-7H,1H3,(H2,20,21,24)(H2,22,23,25)
InChIKeyGWBGEPHMYIQNAC-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.83
Rot. Bonds2

About 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea

1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea (PubChem CID 48759412) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
PubChem CID48759412
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N4O2/c1-8-2-3-9(6-11(8)16(17,18)19)20-14(24)21-10-4-5-12-13(7-10)23-15(25)22-12/h2-7H,1H3,(H2,20,21,24)(H2,22,23,25)
InChIKeyGWBGEPHMYIQNAC-UHFFFAOYSA-N
XLogP3.83
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea (CID 48759412) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea is Cc1ccc(NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The InChIKey is GWBGEPHMYIQNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-8-2-3-9(6-11(8)16(17,18)19)20-14(24)21-10-4-5-12-13(7-10)23-15(25)22-12/h2-7H,1H3,(H2,20,21,24)(H2,22,23,25).
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea has a molecular weight of 350.30 g/mol, XLogP of 3.83, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea is sourced from PubChem (CID 48759412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).