1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one

C30H42F3N5O — CID 144994247

IUPAC1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H42F3N5O/c1-29(2,3)22-6-9-25(10-7-22)37-19-17-36(18-20-37)14-4-5-28(39)38-15-12-23(13-16-38)35-24-8-11-27(34)26(21-24)30(31,32)33/h6-11,21,23,35H,4-5,12-20,34H2,1-3H3
InChIKeyCORCSQJSJMJNID-UHFFFAOYSA-N
MW545.69 g/mol
LogP5.59
Rot. Bonds7

About 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one

1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one (PubChem CID 144994247) has the molecular formula C30H42F3N5O and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
PubChem CID144994247
Molecular FormulaC30H42F3N5O
Molecular Weight545.69 g/mol
Exact Mass545.33
IUPAC Name1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C30H42F3N5O/c1-29(2,3)22-6-9-25(10-7-22)37-19-17-36(18-20-37)14-4-5-28(39)38-15-12-23(13-16-38)35-24-8-11-27(34)26(21-24)30(31,32)33/h6-11,21,23,35H,4-5,12-20,34H2,1-3H3
InChIKeyCORCSQJSJMJNID-UHFFFAOYSA-N
XLogP5.59
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
CID 144994284
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 88872885
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-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
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
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
CID 58576408
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one (CID 144994247) is 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one is CC(C)(C)c1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(N)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is CORCSQJSJMJNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N5O/c1-29(2,3)22-6-9-25(10-7-22)37-19-17-36(18-20-37)14-4-5-28(39)38-15-12-23(13-16-38)35-24-8-11-27(34)26(21-24)30(31,32)33/h6-11,21,23,35H,4-5,12-20,34H2,1-3H3.
What are the key properties of 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one?
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 545.69 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 144994247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).