N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C28H23F5N4O6S — CID 130277497

IUPACN-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC(N)=O)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C28H23F5N4O6S/c1-2-44(40,41)18-9-6-15(7-10-18)19(13-23(34)38)35-25(39)16-8-11-21-20(12-16)36-26(27(29,30)31)37(21)14-17-4-3-5-22-24(17)43-28(32,33)42-22/h3-12,19H,2,13-14H2,1H3,(H2,34,38)(H,35,39)/t19-/m0/s1
InChIKeyXYPONDNQGAMZLY-IBGZPJMESA-N
MW638.57 g/mol
LogP4.57
Rot. Bonds9

About N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277497) has the molecular formula C28H23F5N4O6S and a molecular weight of 638.57 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277497
Molecular FormulaC28H23F5N4O6S
Molecular Weight638.57 g/mol
Exact Mass638.13
IUPAC NameN-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC(N)=O)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C28H23F5N4O6S/c1-2-44(40,41)18-9-6-15(7-10-18)19(13-23(34)38)35-25(39)16-8-11-21-20(12-16)36-26(27(29,30)31)37(21)14-17-4-3-5-22-24(17)43-28(32,33)42-22/h3-12,19H,2,13-14H2,1H3,(H2,34,38)(H,35,39)/t19-/m0/s1
InChIKeyXYPONDNQGAMZLY-IBGZPJMESA-N
XLogP4.57
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277476
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130293618
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
CID 146256883
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 162606029
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]benzimidazole-5-carboxamide
CID 146256846
2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid
CID 130293607
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[[1-(2-hydroxyethylsulfonyl)piperidin-2-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277580
2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
CID 146256879
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium
CID 130277595
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
CID 146256896
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate
CID 159918246
methyl 2-aminooxy-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzimidazole-5-carboxylate
CID 149089839

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277497) is N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CC(N)=O)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is XYPONDNQGAMZLY-IBGZPJMESA-N. The full InChI is InChI=1S/C28H23F5N4O6S/c1-2-44(40,41)18-9-6-15(7-10-18)19(13-23(34)38)35-25(39)16-8-11-21-20(12-16)36-26(27(29,30)31)37(21)14-17-4-3-5-22-24(17)43-28(32,33)42-22/h3-12,19H,2,13-14H2,1H3,(H2,34,38)(H,35,39)/t19-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 638.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).