N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide

C22H16F3N3O2S — CID 86282679

IUPACN-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(C(F)(F)F)cc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H16F3N3O2S/c23-22(24,25)14-6-11-18-19(12-14)28-21(27-18)31-13-20(29)26-15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,26,29)(H,27,28)
InChIKeyKJLYIANBEFGWFQ-UHFFFAOYSA-N
MW443.45 g/mol
LogP6.10
Rot. Bonds6

About N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide

N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide (PubChem CID 86282679) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
PubChem CID86282679
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC NameN-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(C(F)(F)F)cc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H16F3N3O2S/c23-22(24,25)14-6-11-18-19(12-14)28-21(27-18)31-13-20(29)26-15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,26,29)(H,27,28)
InChIKeyKJLYIANBEFGWFQ-UHFFFAOYSA-N
XLogP6.10
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1044749
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135448826
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-pyrazin-2-yloxyphenyl)acetamide
CID 86282814
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1286275
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]phenyl]benzamide
CID 40672353
[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
CID 23856518

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide (CID 86282679) is N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(C(F)(F)F)cc2[nH]1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide?
The InChIKey is KJLYIANBEFGWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c23-22(24,25)14-6-11-18-19(12-14)28-21(27-18)31-13-20(29)26-15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,26,29)(H,27,28).
What are the key properties of N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide?
N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide has a molecular weight of 443.45 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 86282679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).