5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid

C15H18F3NO4 — CID 166267915

IUPAC5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(CN2CC(C(=O)O)CC(F)(F)C2)cc1F
InChIInChI=1S/C15H18F3NO4/c1-22-12-4-13(23-2)11(16)3-9(12)6-19-7-10(14(20)21)5-15(17,18)8-19/h3-4,10H,5-8H2,1-2H3,(H,20,21)
InChIKeyVSUICSJLULTMAQ-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.38
Rot. Bonds5

About 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid

5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 166267915) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID166267915
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(CN2CC(C(=O)O)CC(F)(F)C2)cc1F
InChIInChI=1S/C15H18F3NO4/c1-22-12-4-13(23-2)11(16)3-9(12)6-19-7-10(14(20)21)5-15(17,18)8-19/h3-4,10H,5-8H2,1-2H3,(H,20,21)
InChIKeyVSUICSJLULTMAQ-UHFFFAOYSA-N
XLogP2.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607681
1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 166267914
1-[(3-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122040667
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 166273181
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
1-[(6-chloroimidazo[1,2-a]pyridin-3-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 166267923
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidine-3-carboxylic acid
CID 67515916
(3aR,7aR)-2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812274
2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598964

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 166267915) is 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(OC)c(CN2CC(C(=O)O)CC(F)(F)C2)cc1F.
What is the InChIKey of 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is VSUICSJLULTMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-22-12-4-13(23-2)11(16)3-9(12)6-19-7-10(14(20)21)5-15(17,18)8-19/h3-4,10H,5-8H2,1-2H3,(H,20,21).
What are the key properties of 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166267915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).