2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide

C20H17ClF3N3O2S — CID 22576504

IUPAC2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3N3O2S/c21-15-5-1-13(2-6-15)10-27-17(11-28)9-25-19(27)30-12-18(29)26-16-7-3-14(4-8-16)20(22,23)24/h1-9,28H,10-12H2,(H,26,29)
InChIKeyNSVQOLXOLPTQDI-UHFFFAOYSA-N
MW455.89 g/mol
LogP4.83
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide

2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 22576504) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID22576504
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3N3O2S/c21-15-5-1-13(2-6-15)10-27-17(11-28)9-25-19(27)30-12-18(29)26-16-7-3-14(4-8-16)20(22,23)24/h1-9,28H,10-12H2,(H,26,29)
InChIKeyNSVQOLXOLPTQDI-UHFFFAOYSA-N
XLogP4.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
CID 18570876
N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576207
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 22576357
N-(3,4-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 18589637
N-(4-ethoxyphenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576394
N-(3,4-dimethoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 22576329
ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 22576254
2-[5-(hydroxymethyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]acetamide
CID 18571160
N-[(4-chlorophenyl)methyl]-2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27476139
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 41342419
N-(3-acetamidophenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 24793674
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43996523

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 22576504) is 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NSVQOLXOLPTQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c21-15-5-1-13(2-6-15)10-27-17(11-28)9-25-19(27)30-12-18(29)26-16-7-3-14(4-8-16)20(22,23)24/h1-9,28H,10-12H2,(H,26,29).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 455.89 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22576504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).