1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one

C21H28F3N3O4S — CID 55884363

IUPAC1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C21H28F3N3O4S/c1-2-4-19(28)26-10-3-5-16(15-26)20(29)25-11-13-27(14-12-25)32(30,31)18-8-6-17(7-9-18)21(22,23)24/h6-9,16H,2-5,10-15H2,1H3
InChIKeyZPGWMQZGCLRZKZ-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.58
Rot. Bonds5

About 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one

1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 55884363) has the molecular formula C21H28F3N3O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID55884363
Molecular FormulaC21H28F3N3O4S
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C21H28F3N3O4S/c1-2-4-19(28)26-10-3-5-16(15-26)20(29)25-11-13-27(14-12-25)32(30,31)18-8-6-17(7-9-18)21(22,23)24/h6-9,16H,2-5,10-15H2,1H3
InChIKeyZPGWMQZGCLRZKZ-UHFFFAOYSA-N
XLogP2.58
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
1-butanoyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 60527795
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
(3R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9087013
1-[(3R)-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9326800
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 46489746
(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55555598
1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55910800
N-(4-piperidin-1-ylsulfonylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 55811063
N,N-diethyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832180
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one (CID 55884363) is 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1.
What is the InChIKey of 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is ZPGWMQZGCLRZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4S/c1-2-4-19(28)26-10-3-5-16(15-26)20(29)25-11-13-27(14-12-25)32(30,31)18-8-6-17(7-9-18)21(22,23)24/h6-9,16H,2-5,10-15H2,1H3.
What are the key properties of 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 475.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 55884363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).