3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide

C23H26F3N3O7S — CID 42601236

IUPAC3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc(OC)c1OC
InChIInChI=1S/C23H26F3N3O7S/c1-34-17-12-15(13-18(35-2)21(17)36-3)22(31)27-14-20(30)28-8-10-29(11-9-28)37(32,33)19-7-5-4-6-16(19)23(24,25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,27,31)
InChIKeyMLDQIKNUPTUIEN-UHFFFAOYSA-N
MW545.54 g/mol
LogP1.99
Rot. Bonds8

About 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide

3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide (PubChem CID 42601236) has the molecular formula C23H26F3N3O7S and a molecular weight of 545.54 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
PubChem CID42601236
Molecular FormulaC23H26F3N3O7S
Molecular Weight545.54 g/mol
Exact Mass545.14
IUPAC Name3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc(OC)c1OC
InChIInChI=1S/C23H26F3N3O7S/c1-34-17-12-15(13-18(35-2)21(17)36-3)22(31)27-14-20(30)28-8-10-29(11-9-28)37(32,33)19-7-5-4-6-16(19)23(24,25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,27,31)
InChIKeyMLDQIKNUPTUIEN-UHFFFAOYSA-N
XLogP1.99
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Piperazine, 1,4-bis(3,4,5-trimethoxybenzoyl)-
CID 120984
1-(3-Phenylprop-2-enyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
CID 1048988
Tricetamide
CID 67763
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1151649
(3,4-Dimethoxyphenyl){4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}methanone
CID 1262772
N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
CID 54581498
N-Isopropyl-4-methoxy-3-(3-methoxy-propoxy)-N-[(3S,4S)-4-(4-trifluoro methoxy-benzenesulfonylamino)-pyrrolidin-3-ylmethyl]-benzamide
CID 59272074
[4-(2,6-Difluorophenyl)sulfonyl-1-piperazinyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 25243729
2-Acetylamino-3-o-tolyl-N-[1-(3,4,5-trimethoxy-benzoyl)-piperidin-4-yl]-propionamide
CID 646596
2-Acetylamino-3-phenyl-N-[1-(3,4,5-trimethoxy-benzoyl)-piperidin-4-yl]-propionamide
CID 652749
[4-[[2-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116503
(3,4-Dimethoxyphenyl){4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}methanone
CID 1151641

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide (CID 42601236) is 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide is COc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide?
The InChIKey is MLDQIKNUPTUIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O7S/c1-34-17-12-15(13-18(35-2)21(17)36-3)22(31)27-14-20(30)28-8-10-29(11-9-28)37(32,33)19-7-5-4-6-16(19)23(24,25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,27,31).
What are the key properties of 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide?
3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide has a molecular weight of 545.54 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42601236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).