pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

C22H26FN3O2 — CID 130453517

IUPACpyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccncc1)N1CCC(F)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C22H26FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-7,10-11,19-20,25H,8-9,12-16H2
InChIKeyITCNBUDNSGLKGZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.67
Rot. Bonds6

About pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 130453517) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
PubChem CID130453517
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Namepyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccncc1)N1CCC(F)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C22H26FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-7,10-11,19-20,25H,8-9,12-16H2
InChIKeyITCNBUDNSGLKGZ-UHFFFAOYSA-N
XLogP3.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (CID 130453517) is pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is O=C(OCc1ccncc1)N1CCC(F)(CNC2CC2c2ccccc2)CC1.
What is the InChIKey of pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ITCNBUDNSGLKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-7,10-11,19-20,25H,8-9,12-16H2.
What are the key properties of pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130453517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).