N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide

C21H26FN3O2 — CID 118938198

IUPACN-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2ccc(CC(C)(C)O)c(F)c2n1C1=CC=C1
InChIInChI=1S/C21H26FN3O2/c1-20(2,3)12-16(26)24-19-23-15-10-9-13(11-21(4,5)27)17(22)18(15)25(19)14-7-6-8-14/h6-10,27H,11-12H2,1-5H3,(H,23,24,26)
InChIKeyDHPGJCPSPGPIIB-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.27
Rot. Bonds5

About N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide

N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 118938198) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
PubChem CID118938198
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2ccc(CC(C)(C)O)c(F)c2n1C1=CC=C1
InChIInChI=1S/C21H26FN3O2/c1-20(2,3)12-16(26)24-19-23-15-10-9-13(11-21(4,5)27)17(22)18(15)25(19)14-7-6-8-14/h6-10,27H,11-12H2,1-5H3,(H,23,24,26)
InChIKeyDHPGJCPSPGPIIB-UHFFFAOYSA-N
XLogP4.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide (CID 118938198) is N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1nc2ccc(CC(C)(C)O)c(F)c2n1C1=CC=C1.
What is the InChIKey of N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is DHPGJCPSPGPIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-20(2,3)12-16(26)24-19-23-15-10-9-13(11-21(4,5)27)17(22)18(15)25(19)14-7-6-8-14/h6-10,27H,11-12H2,1-5H3,(H,23,24,26).
What are the key properties of N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 371.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 118938198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).