(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

C21H26ClFN4O2+2 — CID 9435995

IUPAC(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24ClFN4O2/c1-15(21(29)25-19-6-2-16(22)3-7-19)27-12-10-26(11-13-27)14-20(28)24-18-8-4-17(23)5-9-18/h2-9,15H,10-14H2,1H3,(H,24,28)(H,25,29)/p+2/t15-/m0/s1
InChIKeyZYNDLECRZFMTET-HNNXBMFYSA-P
MW420.92 g/mol
LogP0.23
Rot. Bonds6

About (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9435995) has the molecular formula C21H26ClFN4O2+2 and a molecular weight of 420.92 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9435995
Molecular FormulaC21H26ClFN4O2+2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24ClFN4O2/c1-15(21(29)25-19-6-2-16(22)3-7-19)27-12-10-26(11-13-27)14-20(28)24-18-8-4-17(23)5-9-18/h2-9,15H,10-14H2,1H3,(H,24,28)(H,25,29)/p+2/t15-/m0/s1
InChIKeyZYNDLECRZFMTET-HNNXBMFYSA-P
XLogP0.23
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]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)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774085
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8804828
(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774033
2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5062155
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719175
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8774379

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (CID 9435995) is (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is ZYNDLECRZFMTET-HNNXBMFYSA-P. The full InChI is InChI=1S/C21H24ClFN4O2/c1-15(21(29)25-19-6-2-16(22)3-7-19)27-12-10-26(11-13-27)14-20(28)24-18-8-4-17(23)5-9-18/h2-9,15H,10-14H2,1H3,(H,24,28)(H,25,29)/p+2/t15-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 420.92 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9435995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).