2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid

C19H20FN3O3 — CID 118938228

IUPAC2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1nc2ccc(CC(=O)O)c(F)c2n1C1=CC=C1
InChIInChI=1S/C19H20FN3O3/c1-19(2,3)10-14(24)22-18-21-13-8-7-11(9-15(25)26)16(20)17(13)23(18)12-5-4-6-12/h4-8H,9-10H2,1-3H3,(H,25,26)(H,21,22,24)
InChIKeyLUZNVBJGGZQAIX-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.59
Rot. Bonds5

About 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid

2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid (PubChem CID 118938228) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid
PubChem CID118938228
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1nc2ccc(CC(=O)O)c(F)c2n1C1=CC=C1
InChIInChI=1S/C19H20FN3O3/c1-19(2,3)10-14(24)22-18-21-13-8-7-11(9-15(25)26)16(20)17(13)23(18)12-5-4-6-12/h4-8H,9-10H2,1-3H3,(H,25,26)(H,21,22,24)
InChIKeyLUZNVBJGGZQAIX-UHFFFAOYSA-N
XLogP3.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid (CID 118938228) is 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid is CC(C)(C)CC(=O)Nc1nc2ccc(CC(=O)O)c(F)c2n1C1=CC=C1.
What is the InChIKey of 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid?
The InChIKey is LUZNVBJGGZQAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-19(2,3)10-14(24)22-18-21-13-8-7-11(9-15(25)26)16(20)17(13)23(18)12-5-4-6-12/h4-8H,9-10H2,1-3H3,(H,25,26)(H,21,22,24).
What are the key properties of 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid?
2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid has a molecular weight of 357.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetic acid is sourced from PubChem (CID 118938228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).