3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide

C28H21FN4O2 — CID 44523580

IUPAC3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)c1
InChIInChI=1S/C28H21FN4O2/c1-17(34)30-24-7-3-6-21(15-24)28(35)31-23-11-8-18(9-12-23)19-4-2-5-20(14-19)27-32-25-13-10-22(29)16-26(25)33-27/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyHHCGSUMLPMVREG-UHFFFAOYSA-N
MW464.50 g/mol
LogP6.25
Rot. Bonds5

About 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide

3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide (PubChem CID 44523580) has the molecular formula C28H21FN4O2 and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide
PubChem CID44523580
Molecular FormulaC28H21FN4O2
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)c1
InChIInChI=1S/C28H21FN4O2/c1-17(34)30-24-7-3-6-21(15-24)28(35)31-23-11-8-18(9-12-23)19-4-2-5-20(14-19)27-32-25-13-10-22(29)16-26(25)33-27/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyHHCGSUMLPMVREG-UHFFFAOYSA-N
XLogP6.25
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide?
The IUPAC name of 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide (CID 44523580) is 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide?
The canonical SMILES for 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide is CC(=O)Nc1cccc(C(=O)Nc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)c1.
What is the InChIKey of 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide?
The InChIKey is HHCGSUMLPMVREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O2/c1-17(34)30-24-7-3-6-21(15-24)28(35)31-23-11-8-18(9-12-23)19-4-2-5-20(14-19)27-32-25-13-10-22(29)16-26(25)33-27/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide?
3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide has a molecular weight of 464.50 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]benzamide is sourced from PubChem (CID 44523580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).