1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone

C30H39F4N3O3 — CID 70804186

IUPAC1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(CF)c4)CC3)CC2)cc1
InChIInChI=1S/C30H39F4N3O3/c1-29(2,3)22-4-9-25(10-5-22)36-14-16-37(17-15-36)28(38)20-39-26-11-6-23(7-12-26)35-24-8-13-27(21(18-24)19-31)40-30(32,33)34/h4-5,8-10,13,18,23,26,35H,6-7,11-12,14-17,19-20H2,1-3H3
InChIKeyBRWJUFYEBLEQNE-UHFFFAOYSA-N
MW565.65 g/mol
LogP6.44
Rot. Bonds8

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (PubChem CID 70804186) has the molecular formula C30H39F4N3O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
PubChem CID70804186
Molecular FormulaC30H39F4N3O3
Molecular Weight565.65 g/mol
Exact Mass565.29
IUPAC Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(CF)c4)CC3)CC2)cc1
InChIInChI=1S/C30H39F4N3O3/c1-29(2,3)22-4-9-25(10-5-22)36-14-16-37(17-15-36)28(38)20-39-26-11-6-23(7-12-26)35-24-8-13-27(21(18-24)19-31)40-30(32,33)34/h4-5,8-10,13,18,23,26,35H,6-7,11-12,14-17,19-20H2,1-3H3
InChIKeyBRWJUFYEBLEQNE-UHFFFAOYSA-N
XLogP6.44
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 14
CID 11261516
Succinamide peptidomimetic, 31
CID 11283547
Succinamide peptidomimetic, 13
CID 11433280
Succinamide peptidomimetic, 29
CID 11478637
Succinamide peptidomimetic, 28
CID 23648366
Arylaminoethyl carbamate, 14
CID 23648376
N-(4-methylphenyl)-2-[methyl-[2-(2-phenylphenoxy)acetyl]amino]acetamide
CID 4790602
(R)-6-(4-Fluoro-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402899
(R)-6-(4-Fluoro-3-methyl-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402903
(R)-6-(2-Fluoro-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402909

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (CID 70804186) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(CF)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
The InChIKey is BRWJUFYEBLEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F4N3O3/c1-29(2,3)22-4-9-25(10-5-22)36-14-16-37(17-15-36)28(38)20-39-26-11-6-23(7-12-26)35-24-8-13-27(21(18-24)19-31)40-30(32,33)34/h4-5,8-10,13,18,23,26,35H,6-7,11-12,14-17,19-20H2,1-3H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone has a molecular weight of 565.65 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 70804186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).