N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide

C21H27F4N3O2 — CID 129075704

IUPACN-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide
SMILESCC(C)(CC(=O)Nc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1)CC(F)(F)F
InChIInChI=1S/C21H27F4N3O2/c1-19(2,11-21(23,24)25)10-16(29)26-18-27-17-14(22)8-12(20(3,4)30)9-15(17)28(18)13-6-5-7-13/h8-9,13,30H,5-7,10-11H2,1-4H3,(H,26,27,29)
InChIKeyOYEKZUASKARDBO-UHFFFAOYSA-N
MW429.46 g/mol
LogP5.43
Rot. Bonds6

About N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide

N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide (PubChem CID 129075704) has the molecular formula C21H27F4N3O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide
PubChem CID129075704
Molecular FormulaC21H27F4N3O2
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC NameN-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide
SMILESCC(C)(CC(=O)Nc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1)CC(F)(F)F
InChIInChI=1S/C21H27F4N3O2/c1-19(2,11-21(23,24)25)10-16(29)26-18-27-17-14(22)8-12(20(3,4)30)9-15(17)28(18)13-6-5-7-13/h8-9,13,30H,5-7,10-11H2,1-4H3,(H,26,27,29)
InChIKeyOYEKZUASKARDBO-UHFFFAOYSA-N
XLogP5.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
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]-5,5,5-trifluoro-3,3-dimethylpentanamide?
The IUPAC name of N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide (CID 129075704) is N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide.
What is the SMILES notation for N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide?
The canonical SMILES for N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide is CC(C)(CC(=O)Nc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1)CC(F)(F)F.
What is the InChIKey of N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide?
The InChIKey is OYEKZUASKARDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N3O2/c1-19(2,11-21(23,24)25)10-16(29)26-18-27-17-14(22)8-12(20(3,4)30)9-15(17)28(18)13-6-5-7-13/h8-9,13,30H,5-7,10-11H2,1-4H3,(H,26,27,29).
What are the key properties of N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide?
N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,5,5-trifluoro-3,3-dimethylpentanamide has a molecular weight of 429.46 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]-5,5,5-trifluoro-3,3-dimethylpentanamide is sourced from PubChem (CID 129075704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).