3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one

C29H39F3N4O2 — CID 58576408

IUPAC3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H39F3N4O2/c1-28(2,3)22-4-8-25(9-5-22)35-20-18-34(19-21-35)15-14-27(37)36-16-12-24(13-17-36)33-23-6-10-26(11-7-23)38-29(30,31)32/h4-11,24,33H,12-21H2,1-3H3
InChIKeyARCJEOHVSYPIKZ-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.50
Rot. Bonds7

About 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58576408) has the molecular formula C29H39F3N4O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
PubChem CID58576408
Molecular FormulaC29H39F3N4O2
Molecular Weight532.65 g/mol
Exact Mass532.30
IUPAC Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H39F3N4O2/c1-28(2,3)22-4-8-25(9-5-22)35-20-18-34(19-21-35)15-14-27(37)36-16-12-24(13-17-36)33-23-6-10-26(11-7-23)38-29(30,31)32/h4-11,24,33H,12-21H2,1-3H3
InChIKeyARCJEOHVSYPIKZ-UHFFFAOYSA-N
XLogP5.50
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.50
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

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58575981
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
CID 58576248
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione
CID 58576390
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane
CID 158539357
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
CID 160640539
1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162561759
1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
CID 58576847

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one (CID 58576408) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is ARCJEOHVSYPIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O2/c1-28(2,3)22-4-8-25(9-5-22)35-20-18-34(19-21-35)15-14-27(37)36-16-12-24(13-17-36)33-23-6-10-26(11-7-23)38-29(30,31)32/h4-11,24,33H,12-21H2,1-3H3.
What are the key properties of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one?
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 532.65 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).