2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile

C21H18F5N3O4S — CID 69292882

IUPAC2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3F)CC2)c1
InChIInChI=1S/C21H18F5N3O4S/c1-34(31,32)14-3-5-17(33-12-21(24,25)26)15(10-14)20(30)29-8-6-28(7-9-29)16-4-2-13(11-27)18(22)19(16)23/h2-5,10H,6-9,12H2,1H3
InChIKeyUOJCOTHGRXUODJ-UHFFFAOYSA-N
MW503.45 g/mol
LogP3.14
Rot. Bonds5

About 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile

2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile (PubChem CID 69292882) has the molecular formula C21H18F5N3O4S and a molecular weight of 503.45 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
PubChem CID69292882
Molecular FormulaC21H18F5N3O4S
Molecular Weight503.45 g/mol
Exact Mass503.09
IUPAC Name2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3F)CC2)c1
InChIInChI=1S/C21H18F5N3O4S/c1-34(31,32)14-3-5-17(33-12-21(24,25)26)15(10-14)20(30)29-8-6-28(7-9-29)16-4-2-13(11-27)18(22)19(16)23/h2-5,10H,6-9,12H2,1H3
InChIKeyUOJCOTHGRXUODJ-UHFFFAOYSA-N
XLogP3.14
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-2,3-difluorobenzonitrile
CID 69291151
2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793736
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 69290599
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 91296311
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
CID 90822133
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 141255629
[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91083137

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile (CID 69292882) is 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile is CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)c(F)c3F)CC2)c1.
What is the InChIKey of 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile?
The InChIKey is UOJCOTHGRXUODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O4S/c1-34(31,32)14-3-5-17(33-12-21(24,25)26)15(10-14)20(30)29-8-6-28(7-9-29)16-4-2-13(11-27)18(22)19(16)23/h2-5,10H,6-9,12H2,1H3.
What are the key properties of 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile?
2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile has a molecular weight of 503.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 69292882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).