N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide

C22H26F3N3O4S — CID 24506996

IUPACN-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C22H26F3N3O4S/c1-15-4-9-20(16(2)14-15)26-21(29)17(3)27-10-12-28(13-11-27)33(30,31)19-7-5-18(6-8-19)32-22(23,24)25/h4-9,14,17H,10-13H2,1-3H3,(H,26,29)
InChIKeyCMHRKECUGKBFEO-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.54
Rot. Bonds6

About N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide

N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide (PubChem CID 24506996) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide
PubChem CID24506996
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C22H26F3N3O4S/c1-15-4-9-20(16(2)14-15)26-21(29)17(3)27-10-12-28(13-11-27)33(30,31)19-7-5-18(6-8-19)32-22(23,24)25/h4-9,14,17H,10-13H2,1-3H3,(H,26,29)
InChIKeyCMHRKECUGKBFEO-UHFFFAOYSA-N
XLogP3.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]propanamide
CID 46631384
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)propanamide
CID 46563308
(2R)-2-(azocan-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9460338
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294
N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680009
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
(2R)-N-(3-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 8742773
(2R)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 97072858
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655636

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide (CID 24506996) is N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide is Cc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide?
The InChIKey is CMHRKECUGKBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-15-4-9-20(16(2)14-15)26-21(29)17(3)27-10-12-28(13-11-27)33(30,31)19-7-5-18(6-8-19)32-22(23,24)25/h4-9,14,17H,10-13H2,1-3H3,(H,26,29).
What are the key properties of N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide?
N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide has a molecular weight of 485.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 24506996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).