N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide

C22H25F2N3O2 — CID 129064805

IUPACN-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2ccc(C(C)(C)O)cc2n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H25F2N3O2/c1-21(2,3)12-19(28)26-20-25-17-7-6-13(22(4,5)29)8-18(17)27(20)16-10-14(23)9-15(24)11-16/h6-11,29H,12H2,1-5H3,(H,25,26,28)
InChIKeyOMIJJMIAOBDSIM-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.91
Rot. Bonds4

About N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide

N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 129064805) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
PubChem CID129064805
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC NameN-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2ccc(C(C)(C)O)cc2n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H25F2N3O2/c1-21(2,3)12-19(28)26-20-25-17-7-6-13(22(4,5)29)8-18(17)27(20)16-10-14(23)9-15(24)11-16/h6-11,29H,12H2,1-5H3,(H,25,26,28)
InChIKeyOMIJJMIAOBDSIM-UHFFFAOYSA-N
XLogP4.91
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide (CID 129064805) is N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1nc2ccc(C(C)(C)O)cc2n1-c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is OMIJJMIAOBDSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-21(2,3)12-19(28)26-20-25-17-7-6-13(22(4,5)29)8-18(17)27(20)16-10-14(23)9-15(24)11-16/h6-11,29H,12H2,1-5H3,(H,25,26,28).
What are the key properties of N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 401.46 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 129064805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).