1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea

C22H18F2N4O3 — CID 50796946

IUPAC1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
SMILESCn1c(=O)n(C)c2cc(Oc3ccccc3)c(NC(=O)Nc3cc(F)ccc3F)cc21
InChIInChI=1S/C22H18F2N4O3/c1-27-18-11-17(26-21(29)25-16-10-13(23)8-9-15(16)24)20(12-19(18)28(2)22(27)30)31-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,25,26,29)
InChIKeyORDUJKKMMRODIJ-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.59
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea

1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea (PubChem CID 50796946) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
PubChem CID50796946
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
SMILESCn1c(=O)n(C)c2cc(Oc3ccccc3)c(NC(=O)Nc3cc(F)ccc3F)cc21
InChIInChI=1S/C22H18F2N4O3/c1-27-18-11-17(26-21(29)25-16-10-13(23)8-9-15(16)24)20(12-19(18)28(2)22(27)30)31-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,25,26,29)
InChIKeyORDUJKKMMRODIJ-UHFFFAOYSA-N
XLogP4.59
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea (CID 50796946) is 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea is Cn1c(=O)n(C)c2cc(Oc3ccccc3)c(NC(=O)Nc3cc(F)ccc3F)cc21.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
The InChIKey is ORDUJKKMMRODIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-27-18-11-17(26-21(29)25-16-10-13(23)8-9-15(16)24)20(12-19(18)28(2)22(27)30)31-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,25,26,29).
What are the key properties of 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea?
1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea has a molecular weight of 424.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea is sourced from PubChem (CID 50796946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).