1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C21H15F4N5O2 — CID 10275349

IUPAC1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C21H15F4N5O2/c22-15-7-1-11(21(23,24)25)9-17(15)30-20(31)27-12-2-4-13(5-3-12)32-14-6-8-16-18(10-14)29-19(26)28-16/h1-10H,(H3,26,28,29)(H2,27,30,31)
InChIKeyGKOMRRDSXJXWIK-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.74
Rot. Bonds4

About 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 10275349) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID10275349
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIInChI=1S/C21H15F4N5O2/c22-15-7-1-11(21(23,24)25)9-17(15)30-20(31)27-12-2-4-13(5-3-12)32-14-6-8-16-18(10-14)29-19(26)28-16/h1-10H,(H3,26,28,29)(H2,27,30,31)
InChIKeyGKOMRRDSXJXWIK-UHFFFAOYSA-N
XLogP5.74
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 10275349) is 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.
What is the InChIKey of 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GKOMRRDSXJXWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c22-15-7-1-11(21(23,24)25)9-17(15)30-20(31)27-12-2-4-13(5-3-12)32-14-6-8-16-18(10-14)29-19(26)28-16/h1-10H,(H3,26,28,29)(H2,27,30,31).
What are the key properties of 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 445.38 g/mol, XLogP of 5.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-3H-benzimidazol-5-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10275349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).