1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone

C20H21F3N4O3 — CID 56552757

IUPAC1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)16-4-2-5-17(12-16)24-13-19(28)26-9-7-25(8-10-26)14-15-3-1-6-18(11-15)27(29)30/h1-6,11-12,24H,7-10,13-14H2
InChIKeyXNBTTYIFSDMIBV-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.37
Rot. Bonds6

About 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone

1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone (PubChem CID 56552757) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
PubChem CID56552757
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)16-4-2-5-17(12-16)24-13-19(28)26-9-7-25(8-10-26)14-15-3-1-6-18(11-15)27(29)30/h1-6,11-12,24H,7-10,13-14H2
InChIKeyXNBTTYIFSDMIBV-UHFFFAOYSA-N
XLogP3.37
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
CID 56551539
4-methyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]pentan-1-one
CID 56552591
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56551338
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527436
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone (CID 56552757) is 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone is O=C(CNc1cccc(C(F)(F)F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The InChIKey is XNBTTYIFSDMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)16-4-2-5-17(12-16)24-13-19(28)26-9-7-25(8-10-26)14-15-3-1-6-18(11-15)27(29)30/h1-6,11-12,24H,7-10,13-14H2.
What are the key properties of 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone has a molecular weight of 422.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 56552757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).