N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide

C20H22F3N5O4S — CID 55680040

IUPACN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide
SMILESCC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C20H22F3N5O4S/c1-13(20(30)25-12-17(29)26-16-5-4-15(21)18(22)19(16)23)27-7-9-28(10-8-27)33(31,32)14-3-2-6-24-11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,30)(H,26,29)
InChIKeyHMIGRYAIJBVWJG-UHFFFAOYSA-N
MW485.49 g/mol
LogP0.95
Rot. Bonds7

About N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide

N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide (PubChem CID 55680040) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide
PubChem CID55680040
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide
SMILESCC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C20H22F3N5O4S/c1-13(20(30)25-12-17(29)26-16-5-4-15(21)18(22)19(16)23)27-7-9-28(10-8-27)33(31,32)14-3-2-6-24-11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,30)(H,26,29)
InChIKeyHMIGRYAIJBVWJG-UHFFFAOYSA-N
XLogP0.95
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655636
2-(4-hydroxypiperidin-1-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46614754
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 26495308
2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46571611
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 43063725
2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4849536
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 30634339
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
(2S)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574388
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16599163
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 120771602
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30895991

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide (CID 55680040) is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide is CC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is HMIGRYAIJBVWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c1-13(20(30)25-12-17(29)26-16-5-4-15(21)18(22)19(16)23)27-7-9-28(10-8-27)33(31,32)14-3-2-6-24-11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,30)(H,26,29).
What are the key properties of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide?
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 485.49 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 55680040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).