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

C27H21FN4O2 — CID 44525429

IUPAC1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1
InChIInChI=1S/C27H21FN4O2/c1-34-23-11-9-21(10-12-23)29-27(33)30-22-7-3-5-18(15-22)17-4-2-6-19(14-17)26-31-24-13-8-20(28)16-25(24)32-26/h2-16H,1H3,(H,31,32)(H2,29,30,33)
InChIKeyASMIQEGWSDSBJM-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.69
Rot. Bonds5

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

1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 44525429) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID44525429
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1
InChIInChI=1S/C27H21FN4O2/c1-34-23-11-9-21(10-12-23)29-27(33)30-22-7-3-5-18(15-22)17-4-2-6-19(14-17)26-31-24-13-8-20(28)16-25(24)32-26/h2-16H,1H3,(H,31,32)(H2,29,30,33)
InChIKeyASMIQEGWSDSBJM-UHFFFAOYSA-N
XLogP6.69
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea (CID 44525429) is 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1.
What is the InChIKey of 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is ASMIQEGWSDSBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-34-23-11-9-21(10-12-23)29-27(33)30-22-7-3-5-18(15-22)17-4-2-6-19(14-17)26-31-24-13-8-20(28)16-25(24)32-26/h2-16H,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea?
1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 452.49 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 44525429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).