N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide

C28H34F2N4O2 — CID 142714466

IUPACN-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide
SMILESCC(C)Cc1cc(CC(=O)NCN2CCC(COc3ccc(F)c(F)c3)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H34F2N4O2/c1-20(2)14-24-15-22(32-34(24)23-6-4-3-5-7-23)16-28(35)31-19-33-12-10-21(11-13-33)18-36-25-8-9-26(29)27(30)17-25/h3-9,15,17,20-21H,10-14,16,18-19H2,1-2H3,(H,31,35)
InChIKeyPHWRJEIAWGIUCC-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.76
Rot. Bonds10

About N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide

N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide (PubChem CID 142714466) has the molecular formula C28H34F2N4O2 and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide
PubChem CID142714466
Molecular FormulaC28H34F2N4O2
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC NameN-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide
SMILESCC(C)Cc1cc(CC(=O)NCN2CCC(COc3ccc(F)c(F)c3)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H34F2N4O2/c1-20(2)14-24-15-22(32-34(24)23-6-4-3-5-7-23)16-28(35)31-19-33-12-10-21(11-13-33)18-36-25-8-9-26(29)27(30)17-25/h3-9,15,17,20-21H,10-14,16,18-19H2,1-2H3,(H,31,35)
InChIKeyPHWRJEIAWGIUCC-UHFFFAOYSA-N
XLogP4.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide?
The IUPAC name of N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide (CID 142714466) is N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide.
What is the SMILES notation for N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide?
The canonical SMILES for N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide is CC(C)Cc1cc(CC(=O)NCN2CCC(COc3ccc(F)c(F)c3)CC2)nn1-c1ccccc1.
What is the InChIKey of N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide?
The InChIKey is PHWRJEIAWGIUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O2/c1-20(2)14-24-15-22(32-34(24)23-6-4-3-5-7-23)16-28(35)31-19-33-12-10-21(11-13-33)18-36-25-8-9-26(29)27(30)17-25/h3-9,15,17,20-21H,10-14,16,18-19H2,1-2H3,(H,31,35).
What are the key properties of N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide?
N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide has a molecular weight of 496.60 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-difluorophenoxy)methyl]piperidin-1-yl]methyl]-2-[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]acetamide is sourced from PubChem (CID 142714466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).