N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide

C25H30FN3O2 — CID 129075536

IUPACN-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide
SMILESCC(C)(O)c1cc(F)c2nc(NC(=O)CC(C)(C)c3ccccc3)n(C3CCC3)c2c1
InChIInChI=1S/C25H30FN3O2/c1-24(2,16-9-6-5-7-10-16)15-21(30)27-23-28-22-19(26)13-17(25(3,4)31)14-20(22)29(23)18-11-8-12-18/h5-7,9-10,13-14,18,31H,8,11-12,15H2,1-4H3,(H,27,28,30)
InChIKeyPJOVLWSAZOUKGC-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.43
Rot. Bonds6

About N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide

N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide (PubChem CID 129075536) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide
PubChem CID129075536
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC NameN-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide
SMILESCC(C)(O)c1cc(F)c2nc(NC(=O)CC(C)(C)c3ccccc3)n(C3CCC3)c2c1
InChIInChI=1S/C25H30FN3O2/c1-24(2,16-9-6-5-7-10-16)15-21(30)27-23-28-22-19(26)13-17(25(3,4)31)14-20(22)29(23)18-11-8-12-18/h5-7,9-10,13-14,18,31H,8,11-12,15H2,1-4H3,(H,27,28,30)
InChIKeyPJOVLWSAZOUKGC-UHFFFAOYSA-N
XLogP5.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide?
The IUPAC name of N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide (CID 129075536) is N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide.
What is the SMILES notation for N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide?
The canonical SMILES for N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide is CC(C)(O)c1cc(F)c2nc(NC(=O)CC(C)(C)c3ccccc3)n(C3CCC3)c2c1.
What is the InChIKey of N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide?
The InChIKey is PJOVLWSAZOUKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-24(2,16-9-6-5-7-10-16)15-21(30)27-23-28-22-19(26)13-17(25(3,4)31)14-20(22)29(23)18-11-8-12-18/h5-7,9-10,13-14,18,31H,8,11-12,15H2,1-4H3,(H,27,28,30).
What are the key properties of N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide?
N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide has a molecular weight of 423.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide is sourced from PubChem (CID 129075536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).