1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one

C22H23F3N4O4S — CID 50784546

IUPAC1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H23F3N4O4S/c1-26-18-7-6-17(13-19(18)27(2)21(26)31)34(32,33)14-20(30)29-10-8-28(9-11-29)16-5-3-4-15(12-16)22(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyFWICVESAWYMNNN-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.02
Rot. Bonds4

About 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one

1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one (PubChem CID 50784546) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one
PubChem CID50784546
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H23F3N4O4S/c1-26-18-7-6-17(13-19(18)27(2)21(26)31)34(32,33)14-20(30)29-10-8-28(9-11-29)16-5-3-4-15(12-16)22(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyFWICVESAWYMNNN-UHFFFAOYSA-N
XLogP2.02
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one
CID 46377655
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 50875724
N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide
CID 43900898
2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55687956
2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 171647781
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 30276724
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 32746543
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798439
3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one (CID 50784546) is 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(S(=O)(=O)CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one?
The InChIKey is FWICVESAWYMNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-26-18-7-6-17(13-19(18)27(2)21(26)31)34(32,33)14-20(30)29-10-8-28(9-11-29)16-5-3-4-15(12-16)22(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one?
1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one has a molecular weight of 496.51 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one is sourced from PubChem (CID 50784546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).