N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride

C22H27ClF3N3O2 — CID 67641582

IUPACN-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(OCC(F)(F)F)c(CNN2CCCCC2c2ccccc2)c1.Cl
InChIInChI=1S/C22H26F3N3O2.ClH/c1-16(29)27-19-10-11-21(30-15-22(23,24)25)18(13-19)14-26-28-12-6-5-9-20(28)17-7-3-2-4-8-17;/h2-4,7-8,10-11,13,20,26H,5-6,9,12,14-15H2,1H3,(H,27,29);1H
InChIKeyIVSHQFDJDAWTGJ-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.24
Rot. Bonds7

About N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride

N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride (PubChem CID 67641582) has the molecular formula C22H27ClF3N3O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride
PubChem CID67641582
Molecular FormulaC22H27ClF3N3O2
Molecular Weight457.92 g/mol
Exact Mass457.17
IUPAC NameN-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(OCC(F)(F)F)c(CNN2CCCCC2c2ccccc2)c1.Cl
InChIInChI=1S/C22H26F3N3O2.ClH/c1-16(29)27-19-10-11-21(30-15-22(23,24)25)18(13-19)14-26-28-12-6-5-9-20(28)17-7-3-2-4-8-17;/h2-4,7-8,10-11,13,20,26H,5-6,9,12,14-15H2,1H3,(H,27,29);1H
InChIKeyIVSHQFDJDAWTGJ-UHFFFAOYSA-N
XLogP5.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride (CID 67641582) is N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(OCC(F)(F)F)c(CNN2CCCCC2c2ccccc2)c1.Cl.
What is the InChIKey of N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride?
The InChIKey is IVSHQFDJDAWTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2.ClH/c1-16(29)27-19-10-11-21(30-15-22(23,24)25)18(13-19)14-26-28-12-6-5-9-20(28)17-7-3-2-4-8-17;/h2-4,7-8,10-11,13,20,26H,5-6,9,12,14-15H2,1H3,(H,27,29);1H.
What are the key properties of N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride?
N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride has a molecular weight of 457.92 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 67641582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).