1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea

C28H21F3N4O2 — CID 44525424

IUPAC1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C28H21F3N4O2/c1-37-23-12-10-21(11-13-23)32-27(36)33-22-4-2-3-19(15-22)17-5-7-18(8-6-17)26-34-24-14-9-20(28(29,30)31)16-25(24)35-26/h2-16H,1H3,(H,34,35)(H2,32,33,36)
InChIKeyHRHKQHLRQQKACT-UHFFFAOYSA-N
MW502.50 g/mol
LogP7.57
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea

1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea (PubChem CID 44525424) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
PubChem CID44525424
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC Name1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C28H21F3N4O2/c1-37-23-12-10-21(11-13-23)32-27(36)33-22-4-2-3-19(15-22)17-5-7-18(8-6-17)26-34-24-14-9-20(28(29,30)31)16-25(24)35-26/h2-16H,1H3,(H,34,35)(H2,32,33,36)
InChIKeyHRHKQHLRQQKACT-UHFFFAOYSA-N
XLogP7.57
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea (CID 44525424) is 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea?
The InChIKey is HRHKQHLRQQKACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-37-23-12-10-21(11-13-23)32-27(36)33-22-4-2-3-19(15-22)17-5-7-18(8-6-17)26-34-24-14-9-20(28(29,30)31)16-25(24)35-26/h2-16H,1H3,(H,34,35)(H2,32,33,36).
What are the key properties of 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea?
1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea has a molecular weight of 502.50 g/mol, XLogP of 7.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea is sourced from PubChem (CID 44525424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).