1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone

C22H20F3N3O4S — CID 3733269

IUPAC1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)CSc3nc4c(F)cc(F)cc4[nH]3)CCO2)cc1F
InChIInChI=1S/C22H20F3N3O4S/c1-12(29)16-3-2-14(8-17(16)24)32-10-15-9-28(4-5-31-15)20(30)11-33-22-26-19-7-13(23)6-18(25)21(19)27-22/h2-3,6-8,15H,4-5,9-11H2,1H3,(H,26,27)
InChIKeyOJOOOUZSBCBLHV-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.58
Rot. Bonds7

About 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 3733269) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID3733269
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)CSc3nc4c(F)cc(F)cc4[nH]3)CCO2)cc1F
InChIInChI=1S/C22H20F3N3O4S/c1-12(29)16-3-2-14(8-17(16)24)32-10-15-9-28(4-5-31-15)20(30)11-33-22-26-19-7-13(23)6-18(25)21(19)27-22/h2-3,6-8,15H,4-5,9-11H2,1H3,(H,26,27)
InChIKeyOJOOOUZSBCBLHV-UHFFFAOYSA-N
XLogP3.58
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 3733269) is 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone is CC(=O)c1ccc(OCC2CN(C(=O)CSc3nc4c(F)cc(F)cc4[nH]3)CCO2)cc1F.
What is the InChIKey of 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is OJOOOUZSBCBLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-12(29)16-3-2-14(8-17(16)24)32-10-15-9-28(4-5-31-15)20(30)11-33-22-26-19-7-13(23)6-18(25)21(19)27-22/h2-3,6-8,15H,4-5,9-11H2,1H3,(H,26,27).
What are the key properties of 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 479.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-[(4,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 3733269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).