2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C22H25F3N4O3 — CID 33167235

IUPAC2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(N2CCN(C(=O)CNc3ccccc3C(=O)NCC(F)(F)F)CC2)cc1
InChIInChI=1S/C22H25F3N4O3/c1-32-17-8-6-16(7-9-17)28-10-12-29(13-11-28)20(30)14-26-19-5-3-2-4-18(19)21(31)27-15-22(23,24)25/h2-9,26H,10-15H2,1H3,(H,27,31)
InChIKeyZZKADPPOMLARJY-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.75
Rot. Bonds7

About 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 33167235) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID33167235
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(N2CCN(C(=O)CNc3ccccc3C(=O)NCC(F)(F)F)CC2)cc1
InChIInChI=1S/C22H25F3N4O3/c1-32-17-8-6-16(7-9-17)28-10-12-29(13-11-28)20(30)14-26-19-5-3-2-4-18(19)21(31)27-15-22(23,24)25/h2-9,26H,10-15H2,1H3,(H,27,31)
InChIKeyZZKADPPOMLARJY-UHFFFAOYSA-N
XLogP2.75
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone
CID 43048407
2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25356675
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43037378
2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18096733
2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
N-ethyl-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylbenzamide
CID 55897738
tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097949
N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide
CID 52703669
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 2594758

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 33167235) is 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is COc1ccc(N2CCN(C(=O)CNc3ccccc3C(=O)NCC(F)(F)F)CC2)cc1.
What is the InChIKey of 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ZZKADPPOMLARJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-32-17-8-6-16(7-9-17)28-10-12-29(13-11-28)20(30)14-26-19-5-3-2-4-18(19)21(31)27-15-22(23,24)25/h2-9,26H,10-15H2,1H3,(H,27,31).
What are the key properties of 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 450.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 33167235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).