N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide

C17H18F3N3O2 — CID 108922184

IUPACN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESN#CCC(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)14-3-1-13(2-4-14)16(25)22-11-12-6-9-23(10-7-12)15(24)5-8-21/h1-4,12H,5-7,9-11H2,(H,22,25)
InChIKeyVDXYJVGBPSWZNR-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.59
Rot. Bonds4

About N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 108922184) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID108922184
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESN#CCC(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)14-3-1-13(2-4-14)16(25)22-11-12-6-9-23(10-7-12)15(24)5-8-21/h1-4,12H,5-7,9-11H2,(H,22,25)
InChIKeyVDXYJVGBPSWZNR-UHFFFAOYSA-N
XLogP2.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
CID 108921968
N-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)benzamide
CID 106124320
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119624595
2-chloro-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-6-fluorobenzamide
CID 108922186
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119376008
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
CID 108922290
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 108922184) is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide is N#CCC(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is VDXYJVGBPSWZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)14-3-1-13(2-4-14)16(25)22-11-12-6-9-23(10-7-12)15(24)5-8-21/h1-4,12H,5-7,9-11H2,(H,22,25).
What are the key properties of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 353.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 108922184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).