2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide

C21H22Cl3FN4O2 — CID 55364731

IUPAC2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22Cl3FN4O2/c1-13(21(31)27-19-11-17(23)16(22)10-18(19)24)29-8-6-28(7-9-29)12-20(30)26-15-4-2-14(25)3-5-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKeyBVRLXJLWQWAERS-UHFFFAOYSA-N
MW487.79 g/mol
LogP4.37
Rot. Bonds6

About 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 55364731) has the molecular formula C21H22Cl3FN4O2 and a molecular weight of 487.79 g/mol. Its IUPAC name is 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID55364731
Molecular FormulaC21H22Cl3FN4O2
Molecular Weight487.79 g/mol
Exact Mass486.08
IUPAC Name2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22Cl3FN4O2/c1-13(21(31)27-19-11-17(23)16(22)10-18(19)24)29-8-6-28(7-9-29)12-20(30)26-15-4-2-14(25)3-5-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKeyBVRLXJLWQWAERS-UHFFFAOYSA-N
XLogP4.37
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.79
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 166605704
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774044
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
(2S)-N-cyclohexyl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51626907
(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30628505
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435301
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 30723498
(2S)-N-(4-fluorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 8774340
(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30725819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide (CID 55364731) is 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide is CC(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is BVRLXJLWQWAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3FN4O2/c1-13(21(31)27-19-11-17(23)16(22)10-18(19)24)29-8-6-28(7-9-29)12-20(30)26-15-4-2-14(25)3-5-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide?
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 487.79 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 55364731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).