2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H22ClF3N4O3 — CID 29164778

IUPAC2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2cccc(Cl)c2)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N4O3/c22-15-2-1-3-17(12-15)27-20(31)14-29-10-8-28(9-11-29)13-19(30)26-16-4-6-18(7-5-16)32-21(23,24)25/h1-7,12H,8-11,13-14H2,(H,26,30)(H,27,31)
InChIKeyQZWJHQGTTUPRDN-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.43
Rot. Bonds7

About 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 29164778) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID29164778
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC Name2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2cccc(Cl)c2)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N4O3/c22-15-2-1-3-17(12-15)27-20(31)14-29-10-8-28(9-11-29)13-19(30)26-16-4-6-18(7-5-16)32-21(23,24)25/h1-7,12H,8-11,13-14H2,(H,26,30)(H,27,31)
InChIKeyQZWJHQGTTUPRDN-UHFFFAOYSA-N
XLogP3.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
N-(3-chlorophenyl)-2-[4-(trifluoromethoxy)anilino]acetamide
CID 46571844
N-(3-methoxyphenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35159364
2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164788
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 55364252
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
N-(3-chlorophenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995802
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea
CID 46672807

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 29164778) is 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CN1CCN(CC(=O)Nc2cccc(Cl)c2)CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is QZWJHQGTTUPRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c22-15-2-1-3-17(12-15)27-20(31)14-29-10-8-28(9-11-29)13-19(30)26-16-4-6-18(7-5-16)32-21(23,24)25/h1-7,12H,8-11,13-14H2,(H,26,30)(H,27,31).
What are the key properties of 2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 470.88 g/mol, XLogP of 3.43, 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-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 29164778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).