4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid

C20H23FN2O2 — CID 19784351

IUPAC4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid
SMILESCN(Cc1ccc(F)cc1)C1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H23FN2O2/c1-22(14-15-2-6-17(21)7-3-15)18-10-12-23(13-11-18)19-8-4-16(5-9-19)20(24)25/h2-9,18H,10-14H2,1H3,(H,24,25)
InChIKeyGJFFQKAVHUGUSL-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.62
Rot. Bonds5

About 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid

4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid (PubChem CID 19784351) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid
PubChem CID19784351
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid
SMILESCN(Cc1ccc(F)cc1)C1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H23FN2O2/c1-22(14-15-2-6-17(21)7-3-15)18-10-12-23(13-11-18)19-8-4-16(5-9-19)20(24)25/h2-9,18H,10-14H2,1H3,(H,24,25)
InChIKeyGJFFQKAVHUGUSL-UHFFFAOYSA-N
XLogP3.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid (CID 19784351) is 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid is CN(Cc1ccc(F)cc1)C1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid?
The InChIKey is GJFFQKAVHUGUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-22(14-15-2-6-17(21)7-3-15)18-10-12-23(13-11-18)19-8-4-16(5-9-19)20(24)25/h2-9,18H,10-14H2,1H3,(H,24,25).
What are the key properties of 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid?
4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid has a molecular weight of 342.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 19784351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).