1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C32H36F4N4O3S — CID 46946769

IUPAC1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C32H36F4N4O3S/c33-25-5-11-29(12-6-25)44(42,43)30-13-7-26(8-14-30)37-27-15-18-40(19-16-27)31(41)2-1-17-38-20-22-39(23-21-38)28-9-3-24(4-10-28)32(34,35)36/h3-14,27,37H,1-2,15-23H2
InChIKeyVPAJRMWIFGOPRP-UHFFFAOYSA-N
MW632.72 g/mol
LogP5.68
Rot. Bonds9

About 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 46946769) has the molecular formula C32H36F4N4O3S and a molecular weight of 632.72 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID46946769
Molecular FormulaC32H36F4N4O3S
Molecular Weight632.72 g/mol
Exact Mass632.24
IUPAC Name1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C32H36F4N4O3S/c33-25-5-11-29(12-6-25)44(42,43)30-13-7-26(8-14-30)37-27-15-18-40(19-16-27)31(41)2-1-17-38-20-22-39(23-21-38)28-9-3-24(4-10-28)32(34,35)36/h3-14,27,37H,1-2,15-23H2
InChIKeyVPAJRMWIFGOPRP-UHFFFAOYSA-N
XLogP5.68
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-N-hydroxy-4-(4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)phenylsulfonyl)piperidine-4-carboxamide
CID 46891209
N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57395178
2-phenyl-N-[1-[4-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]acetamide
CID 47054359
N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011730
N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
CID 25226621
N-(4-methanesulfonyl-phenyl)-2-[1-[2-{phenyl-[1-(2,2,2-trifluoro-acetyl)-piperidin-4-yl]-amino}-ethyl)-piperidin-4-yl]-acetamide
CID 42643607
1-[4-(4-Methylsulfanyl-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-4-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-butan-1-one
CID 46946368
1-[4-(4-Methanesulfonyl-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-4-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-butan-1-one
CID 46946768
4-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-N-[1-(4-trifluoromethylsulfanyl-phenyl)-piperidin-4-yl]-butyramide
CID 46946969
1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 57418382
4-[4-(4-Trifluoromethyl-phenyl)-piperazin-1-yl]-1-[4-(4-trifluoromethylsulfanyl-phenylamino)-piperidin-1-yl]-butan-1-one
CID 58576019
3-[4-(4-Tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one
CID 58576039

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 46946769) is 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is VPAJRMWIFGOPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N4O3S/c33-25-5-11-29(12-6-25)44(42,43)30-13-7-26(8-14-30)37-27-15-18-40(19-16-27)31(41)2-1-17-38-20-22-39(23-21-38)28-9-3-24(4-10-28)32(34,35)36/h3-14,27,37H,1-2,15-23H2.
What are the key properties of 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 632.72 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 46946769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).