2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid

C26H31F2NO5 — CID 52933761

IUPAC2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C(C(=O)O)C(C)(C)C)C2)cc1
InChIInChI=1S/C26H31F2NO5/c1-26(2,3)23(25(31)32)24(30)29-11-5-6-16(14-29)15-34-18-9-7-17(8-10-18)19-12-20(27)21(28)13-22(19)33-4/h7-10,12-13,16,23H,5-6,11,14-15H2,1-4H3,(H,31,32)
InChIKeyQCFQNGXTCHYYOV-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.00
Rot. Bonds7

About 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid

2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid (PubChem CID 52933761) has the molecular formula C26H31F2NO5 and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid
PubChem CID52933761
Molecular FormulaC26H31F2NO5
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C(C(=O)O)C(C)(C)C)C2)cc1
InChIInChI=1S/C26H31F2NO5/c1-26(2,3)23(25(31)32)24(30)29-11-5-6-16(14-29)15-34-18-9-7-17(8-10-18)19-12-20(27)21(28)13-22(19)33-4/h7-10,12-13,16,23H,5-6,11,14-15H2,1-4H3,(H,31,32)
InChIKeyQCFQNGXTCHYYOV-UHFFFAOYSA-N
XLogP5.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid (CID 52933761) is 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid is COc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C(C(=O)O)C(C)(C)C)C2)cc1.
What is the InChIKey of 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid?
The InChIKey is QCFQNGXTCHYYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO5/c1-26(2,3)23(25(31)32)24(30)29-11-5-6-16(14-29)15-34-18-9-7-17(8-10-18)19-12-20(27)21(28)13-22(19)33-4/h7-10,12-13,16,23H,5-6,11,14-15H2,1-4H3,(H,31,32).
What are the key properties of 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid?
2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid has a molecular weight of 475.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 52933761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).