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

C24H29FN2O2 — CID 130453532

IUPACmethyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C24H29FN2O2/c1-29-23(28)20-9-7-18(8-10-20)16-27-13-11-24(25,12-14-27)17-26-22-15-21(22)19-5-3-2-4-6-19/h2-10,21-22,26H,11-17H2,1H3
InChIKeyZGTHKNIBPZMMOQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.92
Rot. Bonds7

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

methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 130453532) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate
PubChem CID130453532
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Namemethyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C24H29FN2O2/c1-29-23(28)20-9-7-18(8-10-20)16-27-13-11-24(25,12-14-27)17-26-22-15-21(22)19-5-3-2-4-6-19/h2-10,21-22,26H,11-17H2,1H3
InChIKeyZGTHKNIBPZMMOQ-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate (CID 130453532) is methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is ZGTHKNIBPZMMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-29-23(28)20-9-7-18(8-10-20)16-27-13-11-24(25,12-14-27)17-26-22-15-21(22)19-5-3-2-4-6-19/h2-10,21-22,26H,11-17H2,1H3.
What are the key properties of methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 396.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 130453532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).