1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone

C25H29F3N4O6 — CID 67282779

IUPAC1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cn1
InChIInChI=1S/C25H29F3N4O6/c1-36-23-9-2-17(15-29-23)30-10-12-31(13-11-30)24(33)16-37-18-3-5-19(6-4-18)38-20-7-8-22(32(34)35)21(14-20)25(26,27)28/h2,7-9,14-15,18-19H,3-6,10-13,16H2,1H3
InChIKeyUCKOBKNEXABBLG-UHFFFAOYSA-N
MW538.52 g/mol
LogP4.07
Rot. Bonds8

About 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone

1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone (PubChem CID 67282779) has the molecular formula C25H29F3N4O6 and a molecular weight of 538.52 g/mol. Its IUPAC name is 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
PubChem CID67282779
Molecular FormulaC25H29F3N4O6
Molecular Weight538.52 g/mol
Exact Mass538.20
IUPAC Name1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cn1
InChIInChI=1S/C25H29F3N4O6/c1-36-23-9-2-17(15-29-23)30-10-12-31(13-11-30)24(33)16-37-18-3-5-19(6-4-18)38-20-7-8-22(32(34)35)21(14-20)25(26,27)28/h2,7-9,14-15,18-19H,3-6,10-13,16H2,1H3
InChIKeyUCKOBKNEXABBLG-UHFFFAOYSA-N
XLogP4.07
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
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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Related Compounds

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
CID 118654042
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576120
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
CID 58577099
4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
CID 162556951
1-[4-(6-hydroxynaphthalen-2-yl)piperazin-1-yl]-2-[4-[3-[4-nitro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]oxyethanone
CID 154024852
1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one
CID 122423617
2-cyclopentyl-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166814
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
CID 58576044
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754
methyl 4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
CID 134166858
1-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149825
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone
CID 90150036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone (CID 67282779) is 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone is COc1ccc(N2CCN(C(=O)COC3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cn1.
What is the InChIKey of 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone?
The InChIKey is UCKOBKNEXABBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O6/c1-36-23-9-2-17(15-29-23)30-10-12-31(13-11-30)24(33)16-37-18-3-5-19(6-4-18)38-20-7-8-22(32(34)35)21(14-20)25(26,27)28/h2,7-9,14-15,18-19H,3-6,10-13,16H2,1H3.
What are the key properties of 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone?
1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone has a molecular weight of 538.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone is sourced from PubChem (CID 67282779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).