2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone

C30H30F6N4O4 — CID 90150011

IUPAC2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(C(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C30H30F6N4O4/c31-29(32,33)21-3-1-20-16-24(7-2-19(20)15-21)38-11-13-39(14-12-38)28(41)18-44-25-8-4-22(5-9-25)37-23-6-10-27(40(42)43)26(17-23)30(34,35)36/h1-3,6-7,10,15-17,22,25,37H,4-5,8-9,11-14,18H2
InChIKeyMRJMRRWCPJBEPZ-UHFFFAOYSA-N
MW624.58 g/mol
LogP6.87
Rot. Bonds7

About 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone (PubChem CID 90150011) has the molecular formula C30H30F6N4O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone
PubChem CID90150011
Molecular FormulaC30H30F6N4O4
Molecular Weight624.58 g/mol
Exact Mass624.22
IUPAC Name2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(C(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C30H30F6N4O4/c31-29(32,33)21-3-1-20-16-24(7-2-19(20)15-21)38-11-13-39(14-12-38)28(41)18-44-25-8-4-22(5-9-25)37-23-6-10-27(40(42)43)26(17-23)30(34,35)36/h1-3,6-7,10,15-17,22,25,37H,4-5,8-9,11-14,18H2
InChIKeyMRJMRRWCPJBEPZ-UHFFFAOYSA-N
XLogP6.87
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone (CID 90150011) is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(C(F)(F)F)ccc3c2)CC1.
What is the InChIKey of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone?
The InChIKey is MRJMRRWCPJBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N4O4/c31-29(32,33)21-3-1-20-16-24(7-2-19(20)15-21)38-11-13-39(14-12-38)28(41)18-44-25-8-4-22(5-9-25)37-23-6-10-27(40(42)43)26(17-23)30(34,35)36/h1-3,6-7,10,15-17,22,25,37H,4-5,8-9,11-14,18H2.
What are the key properties of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone?
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone has a molecular weight of 624.58 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[6-(trifluoromethyl)naphthalen-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90150011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).