[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone

C17H20F4N2O4S — CID 134373948

IUPAC[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(O)(C(F)(F)F)CC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H20F4N2O4S/c18-12-1-3-13(4-2-12)28(26,27)14-5-8-23(11-14)15(24)22-9-6-16(25,7-10-22)17(19,20)21/h1-4,14,25H,5-11H2
InChIKeyXCBHKGDVEXYYGV-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.18
Rot. Bonds2

About [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone

[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 134373948) has the molecular formula C17H20F4N2O4S and a molecular weight of 424.42 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID134373948
Molecular FormulaC17H20F4N2O4S
Molecular Weight424.42 g/mol
Exact Mass424.11
IUPAC Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(O)(C(F)(F)F)CC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H20F4N2O4S/c18-12-1-3-13(4-2-12)28(26,27)14-5-8-23(11-14)15(24)22-9-6-16(25,7-10-22)17(19,20)21/h1-4,14,25H,5-11H2
InChIKeyXCBHKGDVEXYYGV-UHFFFAOYSA-N
XLogP2.18
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134373768
1-[3-(4-Fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 134373881
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-piperidin-1-ylmethanone
CID 134373985
1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 134374090
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 134374303
1-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 134374369
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 134374379
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 134374402
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134374406
1-[3-(4-Fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carbaldehyde
CID 134374426
[3-(4-Fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134374428
(3,4-Dihydroxypiperidin-1-yl)-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 134374430

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone (CID 134373948) is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(N1CCC(O)(C(F)(F)F)CC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is XCBHKGDVEXYYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N2O4S/c18-12-1-3-13(4-2-12)28(26,27)14-5-8-23(11-14)15(24)22-9-6-16(25,7-10-22)17(19,20)21/h1-4,14,25H,5-11H2.
What are the key properties of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone?
[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 424.42 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 134373948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).