1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C28H36F3N3O4 — CID 58118036

IUPAC1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)c(OC)c1
InChIInChI=1S/C28H36F3N3O4/c1-19-4-5-21(16-24(19)28(29,30)31)32-20-6-8-22(9-7-20)38-18-27(35)34-14-12-33(13-15-34)25-11-10-23(36-2)17-26(25)37-3/h4-5,10-11,16-17,20,22,32H,6-9,12-15,18H2,1-3H3
InChIKeyNPCGKRVZAXHZQI-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.12
Rot. Bonds8

About 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118036) has the molecular formula C28H36F3N3O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118036
Molecular FormulaC28H36F3N3O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC Name1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)c(OC)c1
InChIInChI=1S/C28H36F3N3O4/c1-19-4-5-21(16-24(19)28(29,30)31)32-20-6-8-22(9-7-20)38-18-27(35)34-14-12-33(13-15-34)25-11-10-23(36-2)17-26(25)37-3/h4-5,10-11,16-17,20,22,32H,6-9,12-15,18H2,1-3H3
InChIKeyNPCGKRVZAXHZQI-UHFFFAOYSA-N
XLogP5.12
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118036) is 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is NPCGKRVZAXHZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O4/c1-19-4-5-21(16-24(19)28(29,30)31)32-20-6-8-22(9-7-20)38-18-27(35)34-14-12-33(13-15-34)25-11-10-23(36-2)17-26(25)37-3/h4-5,10-11,16-17,20,22,32H,6-9,12-15,18H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 535.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).