[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C17H20BrF3N2O3S — CID 175666716

IUPAC[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc(Br)c2)C1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H20BrF3N2O3S/c18-14-4-1-5-15(9-14)27(25,26)23-8-6-12(10-23)16(24)22-7-2-3-13(11-22)17(19,20)21/h1,4-5,9,12-13H,2-3,6-8,10-11H2
InChIKeyDIENPYRLWJSAJR-UHFFFAOYSA-N
MW469.32 g/mol
LogP3.26
Rot. Bonds3

About [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 175666716) has the molecular formula C17H20BrF3N2O3S and a molecular weight of 469.32 g/mol. Its IUPAC name is [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID175666716
Molecular FormulaC17H20BrF3N2O3S
Molecular Weight469.32 g/mol
Exact Mass468.03
IUPAC Name[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc(Br)c2)C1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H20BrF3N2O3S/c18-14-4-1-5-15(9-14)27(25,26)23-8-6-12(10-23)16(24)22-7-2-3-13(11-22)17(19,20)21/h1,4-5,9,12-13H,2-3,6-8,10-11H2
InChIKeyDIENPYRLWJSAJR-UHFFFAOYSA-N
XLogP3.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440130
[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175666686
[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 1231349
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
1-(3-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175666701
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone
CID 175666728
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2928083
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 31640784

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 175666716) is [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccc(Br)c2)C1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is DIENPYRLWJSAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O3S/c18-14-4-1-5-15(9-14)27(25,26)23-8-6-12(10-23)16(24)22-7-2-3-13(11-22)17(19,20)21/h1,4-5,9,12-13H,2-3,6-8,10-11H2.
What are the key properties of [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 469.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 175666716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).