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

C28H21F3N4O2 — CID 44525383

IUPAC1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C28H21F3N4O2/c1-37-25-8-3-2-7-23(25)35-27(36)32-21-6-4-5-19(15-21)17-9-11-18(12-10-17)26-33-22-14-13-20(28(29,30)31)16-24(22)34-26/h2-16H,1H3,(H,33,34)(H2,32,35,36)
InChIKeyVPNWVWRWJCKZNQ-UHFFFAOYSA-N
MW502.50 g/mol
LogP7.57
Rot. Bonds5

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

1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea (PubChem CID 44525383) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
PubChem CID44525383
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC Name1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C28H21F3N4O2/c1-37-25-8-3-2-7-23(25)35-27(36)32-21-6-4-5-19(15-21)17-9-11-18(12-10-17)26-33-22-14-13-20(28(29,30)31)16-24(22)34-26/h2-16H,1H3,(H,33,34)(H2,32,35,36)
InChIKeyVPNWVWRWJCKZNQ-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-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea (CID 44525383) is 1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea is COc1ccccc1NC(=O)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea?
The InChIKey is VPNWVWRWJCKZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-37-25-8-3-2-7-23(25)35-27(36)32-21-6-4-5-19(15-21)17-9-11-18(12-10-17)26-33-22-14-13-20(28(29,30)31)16-24(22)34-26/h2-16H,1H3,(H,33,34)(H2,32,35,36).
What are the key properties of 1-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea?
1-(2-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-(2-methoxyphenyl)-3-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]urea is sourced from PubChem (CID 44525383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).