2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C21H21F3N4O2S — CID 5304428

IUPAC2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c2c1
InChIInChI=1S/C21H21F3N4O2S/c1-30-16-5-6-17-18(12-16)26-20(25-17)31-13-19(29)28-9-7-27(8-10-28)15-4-2-3-14(11-15)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,26)
InChIKeyZVHJFLTUXZXVPH-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.03
Rot. Bonds5

About 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 5304428) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID5304428
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c2c1
InChIInChI=1S/C21H21F3N4O2S/c1-30-16-5-6-17-18(12-16)26-20(25-17)31-13-19(29)28-9-7-27(8-10-28)15-4-2-3-14(11-15)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,26)
InChIKeyZVHJFLTUXZXVPH-UHFFFAOYSA-N
XLogP4.03
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 134429288
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2650081
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9018991
2-(1-ethylimidazol-2-yl)sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55508324
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4596360
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797586
N-(2,6-difluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2081440
N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylphenyl]acetamide
CID 34786928
2-(4-methoxyphenyl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 35875948

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 5304428) is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is COc1ccc2nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c2c1.
What is the InChIKey of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZVHJFLTUXZXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-30-16-5-6-17-18(12-16)26-20(25-17)31-13-19(29)28-9-7-27(8-10-28)15-4-2-3-14(11-15)21(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,26).
What are the key properties of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 450.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5304428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).