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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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).