3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one

C34H43FN4O3S — CID 58576039

IUPAC3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H43FN4O3S/c1-34(2,3)26-4-10-30(11-5-26)38-24-22-37(23-25-38)19-18-33(40)39-20-16-29(17-21-39)36-28-8-14-32(15-9-28)43(41,42)31-12-6-27(35)7-13-31/h4-15,29,36H,16-25H2,1-3H3
InChIKeyPZHSKOJHEKAEQP-UHFFFAOYSA-N
MW606.81 g/mol
LogP5.57
Rot. Bonds8

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

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one (PubChem CID 58576039) has the molecular formula C34H43FN4O3S and a molecular weight of 606.81 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one
PubChem CID58576039
Molecular FormulaC34H43FN4O3S
Molecular Weight606.81 g/mol
Exact Mass606.30
IUPAC Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H43FN4O3S/c1-34(2,3)26-4-10-30(11-5-26)38-24-22-37(23-25-38)19-18-33(40)39-20-16-29(17-21-39)36-28-8-14-32(15-9-28)43(41,42)31-12-6-27(35)7-13-31/h4-15,29,36H,16-25H2,1-3H3
InChIKeyPZHSKOJHEKAEQP-UHFFFAOYSA-N
XLogP5.57
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenyl]acetamide
CID 4857708
N-{1-[3-(4-Acetylamino-phenyl)-3-(3-fluoro-phenyl)-propyl]-piperidin-4-yl}-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404657
N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57395178
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide
CID 155558910
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 21071196
N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
CID 25226621
1-[4-(4-Methanesulfonyl-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-4-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-butan-1-one
CID 46946768
1-{4-[4-(4-Fluoro-benzenesulfonyl)-phenylamino]-piperidin-1-yl}-4-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-butan-1-one
CID 46946769
N-[4-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]sulfonylphenyl]acetamide
CID 57954718
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 58575989
2-Methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576109
4-[1-(4-Tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 58576134

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one (CID 58576039) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one?
The InChIKey is PZHSKOJHEKAEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O3S/c1-34(2,3)26-4-10-30(11-5-26)38-24-22-37(23-25-38)19-18-33(40)39-20-16-29(17-21-39)36-28-8-14-32(15-9-28)43(41,42)31-12-6-27(35)7-13-31/h4-15,29,36H,16-25H2,1-3H3.
What are the key properties of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one?
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one has a molecular weight of 606.81 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).