2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide

C22H26ClFN4O3 — CID 60513249

IUPAC2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
SMILESCOc1ccc(NC(=O)CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)cc1Cl
InChIInChI=1S/C22H26ClFN4O3/c1-15(22(30)26-17-5-3-4-16(24)12-17)28-10-8-27(9-11-28)14-21(29)25-18-6-7-20(31-2)19(23)13-18/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyFYDNRTGUVUSKLP-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.07
Rot. Bonds7

About 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide

2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide (PubChem CID 60513249) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
PubChem CID60513249
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Name2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
SMILESCOc1ccc(NC(=O)CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)cc1Cl
InChIInChI=1S/C22H26ClFN4O3/c1-15(22(30)26-17-5-3-4-16(24)12-17)28-10-8-27(9-11-28)14-21(29)25-18-6-7-20(31-2)19(23)13-18/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyFYDNRTGUVUSKLP-UHFFFAOYSA-N
XLogP3.07
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60512937
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 55841889
(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9460496
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
N-(3-chloro-4-methoxyphenyl)-2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55432519
2-[4-[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60513111
N-(3,4-dichlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78842119
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17476856
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 5093122
(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30725819
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide (CID 60513249) is 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide is COc1ccc(NC(=O)CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)cc1Cl.
What is the InChIKey of 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The InChIKey is FYDNRTGUVUSKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-15(22(30)26-17-5-3-4-16(24)12-17)28-10-8-27(9-11-28)14-21(29)25-18-6-7-20(31-2)19(23)13-18/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide has a molecular weight of 448.93 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 60513249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).