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

C29H18F8N6O3 — CID 58905753

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C29H18F8N6O3/c30-19-8-1-14(28(32,33)34)11-22(19)41-26(44)38-16-3-5-17(6-4-16)46-18-7-10-21-24(13-18)40-25(39-21)43-27(45)42-23-12-15(29(35,36)37)2-9-20(23)31/h1-13H,(H2,38,41,44)(H3,39,40,42,43,45)
InChIKeyZMUTZBUQRHSISV-UHFFFAOYSA-N
MW650.49 g/mol
LogP8.96
Rot. Bonds6

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea (PubChem CID 58905753) has the molecular formula C29H18F8N6O3 and a molecular weight of 650.49 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
PubChem CID58905753
Molecular FormulaC29H18F8N6O3
Molecular Weight650.49 g/mol
Exact Mass650.13
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C29H18F8N6O3/c30-19-8-1-14(28(32,33)34)11-22(19)41-26(44)38-16-3-5-17(6-4-16)46-18-7-10-21-24(13-18)40-25(39-21)43-27(45)42-23-12-15(29(35,36)37)2-9-20(23)31/h1-13H,(H2,38,41,44)(H3,39,40,42,43,45)
InChIKeyZMUTZBUQRHSISV-UHFFFAOYSA-N
XLogP8.96
TPSA120.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.49
LogP ≤ 58.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9797585
2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol
CID 9839919
Methyl (5-{4-[({[2-Fluoro-5-(Trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-1h-Benzimidazol-2-Yl)carbamate
CID 9935852
Benzimidazole-urea, 18
CID 9958299
Benzimidazole-urea, 50
CID 10120050
Benzimidazole-urea, 46
CID 10141033
methyl N-[6-(4-{[(3-ethylphenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10160775
methyl N-[6-(4-{[(2,5-difluorophenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10161259
Imidazopyridine-urea, 43
CID 10164190
Benzimidazole-urea, 51
CID 10166498
Benzimidazole-urea, 16
CID 10184615
Benzimidazole-urea, 38
CID 10186182

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea (CID 58905753) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea?
The InChIKey is ZMUTZBUQRHSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F8N6O3/c30-19-8-1-14(28(32,33)34)11-22(19)41-26(44)38-16-3-5-17(6-4-16)46-18-7-10-21-24(13-18)40-25(39-21)43-27(45)42-23-12-15(29(35,36)37)2-9-20(23)31/h1-13H,(H2,38,41,44)(H3,39,40,42,43,45).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea has a molecular weight of 650.49 g/mol, XLogP of 8.96, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea is sourced from PubChem (CID 58905753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).