4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide

C21H18F7N3O3 — CID 118938203

IUPAC4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide
SMILESCC(C)(O)c1ccc2nc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)n(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C21H18F7N3O3/c1-18(2,33)11-3-8-14-15(9-11)31(13-6-4-12(22)5-7-13)17(29-14)30-16(32)10-19(34,20(23,24)25)21(26,27)28/h3-9,33-34H,10H2,1-2H3,(H,29,30,32)
InChIKeyQOEDOGFIWYJPJY-UHFFFAOYSA-N
MW493.38 g/mol
LogP4.58
Rot. Bonds5

About 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide

4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide (PubChem CID 118938203) has the molecular formula C21H18F7N3O3 and a molecular weight of 493.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide
PubChem CID118938203
Molecular FormulaC21H18F7N3O3
Molecular Weight493.38 g/mol
Exact Mass493.12
IUPAC Name4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide
SMILESCC(C)(O)c1ccc2nc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)n(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C21H18F7N3O3/c1-18(2,33)11-3-8-14-15(9-11)31(13-6-4-12(22)5-7-13)17(29-14)30-16(32)10-19(34,20(23,24)25)21(26,27)28/h3-9,33-34H,10H2,1-2H3,(H,29,30,32)
InChIKeyQOEDOGFIWYJPJY-UHFFFAOYSA-N
XLogP4.58
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide (CID 118938203) is 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide is CC(C)(O)c1ccc2nc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)n(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide?
The InChIKey is QOEDOGFIWYJPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7N3O3/c1-18(2,33)11-3-8-14-15(9-11)31(13-6-4-12(22)5-7-13)17(29-14)30-16(32)10-19(34,20(23,24)25)21(26,27)28/h3-9,33-34H,10H2,1-2H3,(H,29,30,32).
What are the key properties of 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide?
4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide has a molecular weight of 493.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 118938203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).