2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C23H24F6N4O4 — CID 88984035

IUPAC2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(COCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H24F6N4O4/c24-22(25,26)16-2-5-18(6-3-16)31-9-11-32(12-10-31)21(34)15-37-13-1-8-30-17-4-7-20(33(35)36)19(14-17)23(27,28)29/h2-7,14,30H,1,8-13,15H2
InChIKeyRHPCAGWFMFAFLJ-UHFFFAOYSA-N
MW534.46 g/mol
LogP4.80
Rot. Bonds9

About 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 88984035) has the molecular formula C23H24F6N4O4 and a molecular weight of 534.46 g/mol. Its IUPAC name is 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID88984035
Molecular FormulaC23H24F6N4O4
Molecular Weight534.46 g/mol
Exact Mass534.17
IUPAC Name2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(COCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H24F6N4O4/c24-22(25,26)16-2-5-18(6-3-16)31-9-11-32(12-10-31)21(34)15-37-13-1-8-30-17-4-7-20(33(35)36)19(14-17)23(27,28)29/h2-7,14,30H,1,8-13,15H2
InChIKeyRHPCAGWFMFAFLJ-UHFFFAOYSA-N
XLogP4.80
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
CID 162556951
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride
CID 159859731
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576120
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 88984035) is 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(COCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is RHPCAGWFMFAFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4O4/c24-22(25,26)16-2-5-18(6-3-16)31-9-11-32(12-10-31)21(34)15-37-13-1-8-30-17-4-7-20(33(35)36)19(14-17)23(27,28)29/h2-7,14,30H,1,8-13,15H2.
What are the key properties of 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 534.46 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 88984035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).