4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid

C23H27FN2O2 — CID 130453519

IUPAC4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H27FN2O2/c24-23(16-25-21-14-20(21)18-4-2-1-3-5-18)10-12-26(13-11-23)15-17-6-8-19(9-7-17)22(27)28/h1-9,20-21,25H,10-16H2,(H,27,28)
InChIKeyBBXQLXVLIQYCHN-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.83
Rot. Bonds7

About 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 130453519) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID130453519
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H27FN2O2/c24-23(16-25-21-14-20(21)18-4-2-1-3-5-18)10-12-26(13-11-23)15-17-6-8-19(9-7-17)22(27)28/h1-9,20-21,25H,10-16H2,(H,27,28)
InChIKeyBBXQLXVLIQYCHN-UHFFFAOYSA-N
XLogP3.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 130453519) is 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is BBXQLXVLIQYCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c24-23(16-25-21-14-20(21)18-4-2-1-3-5-18)10-12-26(13-11-23)15-17-6-8-19(9-7-17)22(27)28/h1-9,20-21,25H,10-16H2,(H,27,28).
What are the key properties of 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 382.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 130453519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).