2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone

C29H30F6N4O5 — CID 90149986

IUPAC2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2cc3cc(C(F)(F)F)ccc3o2)CC1
InChIInChI=1S/C29H30F6N4O5/c30-28(31,32)19-1-8-26-18(13-19)14-23(44-26)16-37-9-11-38(12-10-37)27(40)17-43-22-5-2-20(3-6-22)36-21-4-7-25(39(41)42)24(15-21)29(33,34)35/h1,4,7-8,13-15,20,22,36H,2-3,5-6,9-12,16-17H2
InChIKeyQIZFHKCYOXXXEV-UHFFFAOYSA-N
MW628.57 g/mol
LogP6.46
Rot. Bonds8

About 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 90149986) has the molecular formula C29H30F6N4O5 and a molecular weight of 628.57 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID90149986
Molecular FormulaC29H30F6N4O5
Molecular Weight628.57 g/mol
Exact Mass628.21
IUPAC Name2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2cc3cc(C(F)(F)F)ccc3o2)CC1
InChIInChI=1S/C29H30F6N4O5/c30-28(31,32)19-1-8-26-18(13-19)14-23(44-26)16-37-9-11-38(12-10-37)27(40)17-43-22-5-2-20(3-6-22)36-21-4-7-25(39(41)42)24(15-21)29(33,34)35/h1,4,7-8,13-15,20,22,36H,2-3,5-6,9-12,16-17H2
InChIKeyQIZFHKCYOXXXEV-UHFFFAOYSA-N
XLogP6.46
TPSA101.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone (CID 90149986) is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2cc3cc(C(F)(F)F)ccc3o2)CC1.
What is the InChIKey of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is QIZFHKCYOXXXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N4O5/c30-28(31,32)19-1-8-26-18(13-19)14-23(44-26)16-37-9-11-38(12-10-37)27(40)17-43-22-5-2-20(3-6-22)36-21-4-7-25(39(41)42)24(15-21)29(33,34)35/h1,4,7-8,13-15,20,22,36H,2-3,5-6,9-12,16-17H2.
What are the key properties of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone?
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 628.57 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90149986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).