methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate

C24H28F3N5O5 — CID 134166858

IUPACmethyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C24H28F3N5O5/c1-36-23(33)31-12-10-30(11-13-31)22-15-19(8-9-28-22)37-18-5-2-16(3-6-18)29-17-4-7-21(32(34)35)20(14-17)24(25,26)27/h4,7-9,14-16,18,29H,2-3,5-6,10-13H2,1H3
InChIKeyODBWHZQYSCVRRL-UHFFFAOYSA-N
MW523.51 g/mol
LogP4.70
Rot. Bonds6

About methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 134166858) has the molecular formula C24H28F3N5O5 and a molecular weight of 523.51 g/mol. Its IUPAC name is methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
PubChem CID134166858
Molecular FormulaC24H28F3N5O5
Molecular Weight523.51 g/mol
Exact Mass523.20
IUPAC Namemethyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C24H28F3N5O5/c1-36-23(33)31-12-10-30(11-13-31)22-15-19(8-9-28-22)37-18-5-2-16(3-6-18)29-17-4-7-21(32(34)35)20(14-17)24(25,26)27/h4,7-9,14-16,18,29H,2-3,5-6,10-13H2,1H3
InChIKeyODBWHZQYSCVRRL-UHFFFAOYSA-N
XLogP4.70
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate (CID 134166858) is methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1.
What is the InChIKey of methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ODBWHZQYSCVRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5/c1-36-23(33)31-12-10-30(11-13-31)22-15-19(8-9-28-22)37-18-5-2-16(3-6-18)29-17-4-7-21(32(34)35)20(14-17)24(25,26)27/h4,7-9,14-16,18,29H,2-3,5-6,10-13H2,1H3.
What are the key properties of methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 523.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134166858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).