2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone

C18H20F3N3O3S — CID 7218649

IUPAC2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESO=C(CSc1ncc(CO)n1Cc1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)14-3-1-2-13(8-14)10-24-15(11-25)9-22-17(24)28-12-16(26)23-4-6-27-7-5-23/h1-3,8-9,25H,4-7,10-12H2
InChIKeyIFNNUMVIKIXPCB-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.39
Rot. Bonds6

About 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone

2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone (PubChem CID 7218649) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
PubChem CID7218649
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESO=C(CSc1ncc(CO)n1Cc1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)14-3-1-2-13(8-14)10-24-15(11-25)9-22-17(24)28-12-16(26)23-4-6-27-7-5-23/h1-3,8-9,25H,4-7,10-12H2
InChIKeyIFNNUMVIKIXPCB-UHFFFAOYSA-N
XLogP2.39
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate
CID 42795536
2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7219440
[3-[(3-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795310
[3-butyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795463
ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18589604
2-[5-(hydroxymethyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]acetamide
CID 18571160
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 34908513
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 22576231
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 41455253
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 30701751

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone (CID 7218649) is 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone is O=C(CSc1ncc(CO)n1Cc1cccc(C(F)(F)F)c1)N1CCOCC1.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The InChIKey is IFNNUMVIKIXPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c19-18(20,21)14-3-1-2-13(8-14)10-24-15(11-25)9-22-17(24)28-12-16(26)23-4-6-27-7-5-23/h1-3,8-9,25H,4-7,10-12H2.
What are the key properties of 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone has a molecular weight of 415.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 7218649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).