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

C21H14F4N4O3 — CID 46228457

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
SMILESO=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H14F4N4O3/c22-14-8-7-11(21(23,24)25)9-16(14)28-19(30)26-12-3-1-4-13(10-12)32-17-6-2-5-15-18(17)29-20(31)27-15/h1-10H,(H2,26,28,30)(H2,27,29,31)
InChIKeyKDDVZXSLQGBKFT-UHFFFAOYSA-N
MW446.36 g/mol
LogP5.45
Rot. Bonds4

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (PubChem CID 46228457) has the molecular formula C21H14F4N4O3 and a molecular weight of 446.36 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
PubChem CID46228457
Molecular FormulaC21H14F4N4O3
Molecular Weight446.36 g/mol
Exact Mass446.10
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
SMILESO=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H14F4N4O3/c22-14-8-7-11(21(23,24)25)9-16(14)28-19(30)26-12-3-1-4-13(10-12)32-17-6-2-5-15-18(17)29-20(31)27-15/h1-10H,(H2,26,28,30)(H2,27,29,31)
InChIKeyKDDVZXSLQGBKFT-UHFFFAOYSA-N
XLogP5.45
TPSA99.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (CID 46228457) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The InChIKey is KDDVZXSLQGBKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O3/c22-14-8-7-11(21(23,24)25)9-16(14)28-19(30)26-12-3-1-4-13(10-12)32-17-6-2-5-15-18(17)29-20(31)27-15/h1-10H,(H2,26,28,30)(H2,27,29,31).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea has a molecular weight of 446.36 g/mol, XLogP of 5.45, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 46228457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).