3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide

C21H23ClF2N4O2 — CID 30739246

IUPAC3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
SMILESO=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H23ClF2N4O2/c22-16-3-1-2-4-19(16)26-21(30)14-28-11-9-27(10-12-28)8-7-20(29)25-15-5-6-17(23)18(24)13-15/h1-6,13H,7-12,14H2,(H,25,29)(H,26,30)
InChIKeyUUMQEIZICPKWIS-UHFFFAOYSA-N
MW436.89 g/mol
LogP3.20
Rot. Bonds7

About 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide

3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide (PubChem CID 30739246) has the molecular formula C21H23ClF2N4O2 and a molecular weight of 436.89 g/mol. Its IUPAC name is 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
PubChem CID30739246
Molecular FormulaC21H23ClF2N4O2
Molecular Weight436.89 g/mol
Exact Mass436.15
IUPAC Name3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
SMILESO=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H23ClF2N4O2/c22-16-3-1-2-4-19(16)26-21(30)14-28-11-9-27(10-12-28)8-7-20(29)25-15-5-6-17(23)18(24)13-15/h1-6,13H,7-12,14H2,(H,25,29)(H,26,30)
InChIKeyUUMQEIZICPKWIS-UHFFFAOYSA-N
XLogP3.20
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30741234
3-(azepan-1-yl)-N-(3,4-difluorophenyl)propanamide;hydrochloride
CID 90483211
N-(3,4-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 719526
N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30721853
methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate
CID 31955891
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
N-(2-chlorophenyl)-2-[4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperazin-1-yl]acetamide
CID 29161558
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 1342605
N-(2-chlorophenyl)-3-pyrrolidin-1-ylpropanamide;oxalic acid
CID 171154554
3-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 24589076
N-(2-chlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 24587410
methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
CID 55487876

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide (CID 30739246) is 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide is O=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide?
The InChIKey is UUMQEIZICPKWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O2/c22-16-3-1-2-4-19(16)26-21(30)14-28-11-9-27(10-12-28)8-7-20(29)25-15-5-6-17(23)18(24)13-15/h1-6,13H,7-12,14H2,(H,25,29)(H,26,30).
What are the key properties of 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide?
3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide has a molecular weight of 436.89 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 30739246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).