N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid

C23H26F3N3O5 — CID 146058528

IUPACN-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN(CC(=O)N2CCNCC2)C(=O)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O3.C2HF3O2/c1-27-19-9-7-17(8-10-19)15-24(21(26)18-5-3-2-4-6-18)16-20(25)23-13-11-22-12-14-23;3-2(4,5)1(6)7/h2-10,22H,11-16H2,1H3;(H,6,7)
InChIKeyYMEGIYDHLIJYHT-UHFFFAOYSA-N
MW481.47 g/mol
LogP2.40
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid

N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146058528) has the molecular formula C23H26F3N3O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146058528
Molecular FormulaC23H26F3N3O5
Molecular Weight481.47 g/mol
Exact Mass481.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN(CC(=O)N2CCNCC2)C(=O)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O3.C2HF3O2/c1-27-19-9-7-17(8-10-19)15-24(21(26)18-5-3-2-4-6-18)16-20(25)23-13-11-22-12-14-23;3-2(4,5)1(6)7/h2-10,22H,11-16H2,1H3;(H,6,7)
InChIKeyYMEGIYDHLIJYHT-UHFFFAOYSA-N
XLogP2.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058449
4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058429
4-chloro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146074122
N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057397
N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058513
3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058374
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057618
N-(1-benzylpiperidin-4-yl)-3-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058464
N-[(4-bromophenyl)methyl]-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 20934292
4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 46333078

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146058528) is N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(CN(CC(=O)N2CCNCC2)C(=O)c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YMEGIYDHLIJYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.C2HF3O2/c1-27-19-9-7-17(8-10-19)15-24(21(26)18-5-3-2-4-6-18)16-20(25)23-13-11-22-12-14-23;3-2(4,5)1(6)7/h2-10,22H,11-16H2,1H3;(H,6,7).
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 481.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).