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

C35H45FN4O3S — CID 58576609

IUPAC4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1
InChIInChI=1S/C35H45FN4O3S/c1-35(2,3)27-6-12-31(13-7-27)39-25-23-38(24-26-39)20-4-5-34(41)40-21-18-30(19-22-40)37-29-10-16-33(17-11-29)44(42,43)32-14-8-28(36)9-15-32/h6-17,30,37H,4-5,18-26H2,1-3H3
InChIKeyCQDGTTSDXWAQPV-UHFFFAOYSA-N
MW620.84 g/mol
LogP5.96
Rot. Bonds9

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

4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one (PubChem CID 58576609) has the molecular formula C35H45FN4O3S and a molecular weight of 620.84 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one
PubChem CID58576609
Molecular FormulaC35H45FN4O3S
Molecular Weight620.84 g/mol
Exact Mass620.32
IUPAC Name4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1
InChIInChI=1S/C35H45FN4O3S/c1-35(2,3)27-6-12-31(13-7-27)39-25-23-38(24-26-39)20-4-5-34(41)40-21-18-30(19-22-40)37-29-10-16-33(17-11-29)44(42,43)32-14-8-28(36)9-15-32/h6-17,30,37H,4-5,18-26H2,1-3H3
InChIKeyCQDGTTSDXWAQPV-UHFFFAOYSA-N
XLogP5.96
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10217822
N-[4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenyl]acetamide
CID 4857708
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(9H-thioxanthen-9-yl)butanamide
CID 13656422
N-{4-[3-(4-{Ethyl-[2-(4-methanesulfonyl-phenyl)-acetyl]-amino}-piperidin-1-yl)-1-phenyl-propyl]-phenyl}-2,2-dimethyl-propionamide
CID 44404642
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-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-1-phenylmethanesulfonamide
CID 44453438
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 146035889
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide
CID 155558910
N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011730
1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]piperidine-4-carboxamide
CID 5276415
N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 10323971

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one (CID 58576609) is 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one?
The InChIKey is CQDGTTSDXWAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN4O3S/c1-35(2,3)27-6-12-31(13-7-27)39-25-23-38(24-26-39)20-4-5-34(41)40-21-18-30(19-22-40)37-29-10-16-33(17-11-29)44(42,43)32-14-8-28(36)9-15-32/h6-17,30,37H,4-5,18-26H2,1-3H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one?
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one has a molecular weight of 620.84 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58576609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).