1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine

C26H34F3N5O5S — CID 58576253

IUPAC1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCCOc1ccc(N2CCN(CCS(=O)(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H34F3N5O5S/c1-2-39-23-6-4-22(5-7-23)32-15-13-31(14-16-32)17-18-40(37,38)33-11-9-20(10-12-33)30-21-3-8-25(34(35)36)24(19-21)26(27,28)29/h3-8,19-20,30H,2,9-18H2,1H3
InChIKeyVUJYZUIBOFATNS-UHFFFAOYSA-N
MW585.65 g/mol
LogP4.04
Rot. Bonds10

About 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine

1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 58576253) has the molecular formula C26H34F3N5O5S and a molecular weight of 585.65 g/mol. Its IUPAC name is 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID58576253
Molecular FormulaC26H34F3N5O5S
Molecular Weight585.65 g/mol
Exact Mass585.22
IUPAC Name1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCCOc1ccc(N2CCN(CCS(=O)(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H34F3N5O5S/c1-2-39-23-6-4-22(5-7-23)32-15-13-31(14-16-32)17-18-40(37,38)33-11-9-20(10-12-33)30-21-3-8-25(34(35)36)24(19-21)26(27,28)29/h3-8,19-20,30H,2,9-18H2,1H3
InChIKeyVUJYZUIBOFATNS-UHFFFAOYSA-N
XLogP4.04
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane
CID 159243782
methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one
CID 159827096
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 46946566
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline
CID 134166861
1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162561759
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
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-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 134166842
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
CID 160640539
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine (CID 58576253) is 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine is CCOc1ccc(N2CCN(CCS(=O)(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is VUJYZUIBOFATNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O5S/c1-2-39-23-6-4-22(5-7-23)32-15-13-31(14-16-32)17-18-40(37,38)33-11-9-20(10-12-33)30-21-3-8-25(34(35)36)24(19-21)26(27,28)29/h3-8,19-20,30H,2,9-18H2,1H3.
What are the key properties of 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 585.65 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 58576253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).