2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C20H19F3N4OS — CID 34865373

IUPAC2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H19F3N4OS/c21-14-5-1-3-7-16(14)25-9-11-26(12-10-25)18(28)13-27-17-8-4-2-6-15(17)24-20(27)29-19(22)23/h1-8,19H,9-13H2
InChIKeyIVPUKPCRKGHCGQ-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.84
Rot. Bonds5

About 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 34865373) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID34865373
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H19F3N4OS/c21-14-5-1-3-7-16(14)25-9-11-26(12-10-25)18(28)13-27-17-8-4-2-6-15(17)24-20(27)29-19(22)23/h1-8,19H,9-13H2
InChIKeyIVPUKPCRKGHCGQ-UHFFFAOYSA-N
XLogP3.84
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone
CID 29201094
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-[4-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 34435710
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30764002
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43012589
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41268914
3-(dimethylamino)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]quinoxalin-2-one
CID 91951087
ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
CID 51565761
2-(2-methylsulfanylbenzimidazol-1-yl)-1-morpholin-4-ylethanone
CID 601048
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
CID 4046484
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-pyridin-4-ylacetamide
CID 39953718

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 34865373) is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is IVPUKPCRKGHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c21-14-5-1-3-7-16(14)25-9-11-26(12-10-25)18(28)13-27-17-8-4-2-6-15(17)24-20(27)29-19(22)23/h1-8,19H,9-13H2.
What are the key properties of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 420.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 34865373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).