3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid

C21H29BrFNO5S — CID 174469848

IUPAC3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid
SMILESCCC(C(C(=O)O)C1CCCC1)S(=O)(=O)N1CCC(Oc2ccc(F)cc2Br)CC1
InChIInChI=1S/C21H29BrFNO5S/c1-2-19(20(21(25)26)14-5-3-4-6-14)30(27,28)24-11-9-16(10-12-24)29-18-8-7-15(23)13-17(18)22/h7-8,13-14,16,19-20H,2-6,9-12H2,1H3,(H,25,26)
InChIKeyDBKIDKMKCLQURX-UHFFFAOYSA-N
MW506.43 g/mol
LogP4.43
Rot. Bonds8

About 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid

3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid (PubChem CID 174469848) has the molecular formula C21H29BrFNO5S and a molecular weight of 506.43 g/mol. Its IUPAC name is 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid.

Molecular Properties

Compound Name3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid
PubChem CID174469848
Molecular FormulaC21H29BrFNO5S
Molecular Weight506.43 g/mol
Exact Mass505.09
IUPAC Name3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid
SMILESCCC(C(C(=O)O)C1CCCC1)S(=O)(=O)N1CCC(Oc2ccc(F)cc2Br)CC1
InChIInChI=1S/C21H29BrFNO5S/c1-2-19(20(21(25)26)14-5-3-4-6-14)30(27,28)24-11-9-16(10-12-24)29-18-8-7-15(23)13-17(18)22/h7-8,13-14,16,19-20H,2-6,9-12H2,1H3,(H,25,26)
InChIKeyDBKIDKMKCLQURX-UHFFFAOYSA-N
XLogP4.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromo-4-fluorophenyl)-2-cyclopentylpropanoic acid
CID 112569192
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid
CID 134135732
(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700
2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid
CID 66696801
2-(2-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 43083012
5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
CID 115297907
2-(2-bromo-4-fluorophenoxy)cyclopentan-1-ol
CID 60712151
2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
CID 66696824
2-(2-bromo-4-fluorophenoxy)-N-cyclohexyl-N-methylacetamide
CID 112786473
2-(2-bromo-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767008
1-ethylsulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396981

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid?
The IUPAC name of 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid (CID 174469848) is 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid.
What is the SMILES notation for 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid?
The canonical SMILES for 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid is CCC(C(C(=O)O)C1CCCC1)S(=O)(=O)N1CCC(Oc2ccc(F)cc2Br)CC1.
What is the InChIKey of 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid?
The InChIKey is DBKIDKMKCLQURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrFNO5S/c1-2-19(20(21(25)26)14-5-3-4-6-14)30(27,28)24-11-9-16(10-12-24)29-18-8-7-15(23)13-17(18)22/h7-8,13-14,16,19-20H,2-6,9-12H2,1H3,(H,25,26).
What are the key properties of 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid?
3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid has a molecular weight of 506.43 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromo-4-fluorophenoxy)piperidin-1-yl]sulfonyl-2-cyclopentylpentanoic acid is sourced from PubChem (CID 174469848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).