1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid

C21H24F2N2O2 — CID 4619215

IUPAC1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H24F2N2O2/c1-24(2)17-6-3-14(4-7-17)20(18-8-5-16(22)13-19(18)23)25-11-9-15(10-12-25)21(26)27/h3-8,13,15,20H,9-12H2,1-2H3,(H,26,27)
InChIKeyFADFCBKKDZKFNU-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.92
Rot. Bonds5

About 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid

1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 4619215) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID4619215
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H24F2N2O2/c1-24(2)17-6-3-14(4-7-17)20(18-8-5-16(22)13-19(18)23)25-11-9-15(10-12-25)21(26)27/h3-8,13,15,20H,9-12H2,1-2H3,(H,26,27)
InChIKeyFADFCBKKDZKFNU-UHFFFAOYSA-N
XLogP3.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3514597
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4019605
1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 5029274
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4011741
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3477313
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3887311
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[[4-(dimethylamino)phenyl]-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3559742
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid (CID 4619215) is 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid is CN(C)c1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is FADFCBKKDZKFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-24(2)17-6-3-14(4-7-17)20(18-8-5-16(22)13-19(18)23)25-11-9-15(10-12-25)21(26)27/h3-8,13,15,20H,9-12H2,1-2H3,(H,26,27).
What are the key properties of 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 374.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4619215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).