4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid

C25H30F2N2O6S — CID 142457500

IUPAC4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(CCCOc1ccc(F)cc1F)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H30F2N2O6S/c1-25(2,12-3-15-35-22-9-6-18(26)16-21(22)27)24(32)28-19-10-13-29(14-11-19)36(33,34)20-7-4-17(5-8-20)23(30)31/h4-9,16,19H,3,10-15H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyAUEHENYXHNZWAC-UHFFFAOYSA-N
MW524.59 g/mol
LogP3.82
Rot. Bonds10

About 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid

4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 142457500) has the molecular formula C25H30F2N2O6S and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID142457500
Molecular FormulaC25H30F2N2O6S
Molecular Weight524.59 g/mol
Exact Mass524.18
IUPAC Name4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(CCCOc1ccc(F)cc1F)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H30F2N2O6S/c1-25(2,12-3-15-35-22-9-6-18(26)16-21(22)27)24(32)28-19-10-13-29(14-11-19)36(33,34)20-7-4-17(5-8-20)23(30)31/h4-9,16,19H,3,10-15H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyAUEHENYXHNZWAC-UHFFFAOYSA-N
XLogP3.82
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid
CID 142457760
5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457869
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467208
5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 142457941
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457488
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-(4-methoxyphenoxy)-2,2-dimethylpentanamide
CID 142457747
5-(3,4-difluorophenoxy)-2,2-dimethyl-N-(1-pyridin-3-ylsulfonylpiperidin-4-yl)pentanamide
CID 142457751
N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
CID 142458060
N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559133
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde
CID 142457626
2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 142457500) is 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid is CC(C)(CCCOc1ccc(F)cc1F)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is AUEHENYXHNZWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O6S/c1-25(2,12-3-15-35-22-9-6-18(26)16-21(22)27)24(32)28-19-10-13-29(14-11-19)36(33,34)20-7-4-17(5-8-20)23(30)31/h4-9,16,19H,3,10-15H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid?
4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 524.59 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 142457500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).