2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide

C21H19F3N4O4S — CID 58746696

IUPAC2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide
SMILESCc1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NC(=O)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C21H19F3N4O4S/c1-11-2-7-14-15(8-11)26-19(25-14)16(27-20(30)21(22,23)24)9-12-3-5-13(6-4-12)17-10-18(29)28-33(17,31)32/h2-8,16-17H,9-10H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t16-,17?/m0/s1
InChIKeyZZXFBYDGGHCDRT-BHWOMJMDSA-N
MW480.47 g/mol
LogP2.72
Rot. Bonds5

About 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide

2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide (PubChem CID 58746696) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide
PubChem CID58746696
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide
SMILESCc1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NC(=O)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C21H19F3N4O4S/c1-11-2-7-14-15(8-11)26-19(25-14)16(27-20(30)21(22,23)24)9-12-3-5-13(6-4-12)17-10-18(29)28-33(17,31)32/h2-8,16-17H,9-10H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t16-,17?/m0/s1
InChIKeyZZXFBYDGGHCDRT-BHWOMJMDSA-N
XLogP2.72
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide with MolForge

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Related Compounds

methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 87906818
methyl 2-[1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 58746774
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 58746615
5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
CID 161452304
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11607043
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11686117
N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
CID 87906900
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide
CID 58746849
5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 87906643
methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 11535071
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-1-phenylmethanesulfonamide
CID 58746581
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11607214

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide (CID 58746696) is 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide is Cc1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NC(=O)C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide?
The InChIKey is ZZXFBYDGGHCDRT-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-11-2-7-14-15(8-11)26-19(25-14)16(27-20(30)21(22,23)24)9-12-3-5-13(6-4-12)17-10-18(29)28-33(17,31)32/h2-8,16-17H,9-10H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t16-,17?/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide has a molecular weight of 480.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58746696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).