[(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid

C16H20BClF3N3O5S — CID 89074571

IUPAC[(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESO=C([C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1Cl)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H20BClF3N3O5S/c18-24-9-8-22(10-13(24)15(25)23-7-1-2-14(23)17(26)27)30(28,29)12-5-3-11(4-6-12)16(19,20)21/h3-6,13-14,26-27H,1-2,7-10H2/t13-,14+/m1/s1
InChIKeyKRSYXPFPGOSHJB-KGLIPLIRSA-N
MW469.68 g/mol
LogP0.54
Rot. Bonds4

About [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 89074571) has the molecular formula C16H20BClF3N3O5S and a molecular weight of 469.68 g/mol. Its IUPAC name is [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID89074571
Molecular FormulaC16H20BClF3N3O5S
Molecular Weight469.68 g/mol
Exact Mass469.09
IUPAC Name[(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESO=C([C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1Cl)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H20BClF3N3O5S/c18-24-9-8-22(10-13(24)15(25)23-7-1-2-14(23)17(26)27)30(28,29)12-5-3-11(4-6-12)16(19,20)21/h3-6,13-14,26-27H,1-2,7-10H2/t13-,14+/m1/s1
InChIKeyKRSYXPFPGOSHJB-KGLIPLIRSA-N
XLogP0.54
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.68
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 11352121
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55884363
(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114
(6-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161381
1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154179
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 167986877

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid (CID 89074571) is [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid is O=C([C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1Cl)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is KRSYXPFPGOSHJB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20BClF3N3O5S/c18-24-9-8-22(10-13(24)15(25)23-7-1-2-14(23)17(26)27)30(28,29)12-5-3-11(4-6-12)16(19,20)21/h3-6,13-14,26-27H,1-2,7-10H2/t13-,14+/m1/s1.
What are the key properties of [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 469.68 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 89074571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).