3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide

C17H20F3N3O — CID 71979281

IUPAC3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)12-23-8-5-13(6-9-23)4-7-22-16(24)15-3-1-2-14(10-15)11-21/h1-3,10,13H,4-9,12H2,(H,22,24)
InChIKeyOWKMHWABMLGCCZ-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.95
Rot. Bonds5

About 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide

3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide (PubChem CID 71979281) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide
PubChem CID71979281
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)12-23-8-5-13(6-9-23)4-7-22-16(24)15-3-1-2-14(10-15)11-21/h1-3,10,13H,4-9,12H2,(H,22,24)
InChIKeyOWKMHWABMLGCCZ-UHFFFAOYSA-N
XLogP2.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
3-amino-N-[2-(1-ethylpiperidin-4-yl)ethyl]benzamide;dihydrochloride
CID 119885053
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
3-cyano-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 22322356
N-(2-azidoethyl)-3-cyanobenzamide
CID 61343052
N-(2-cyclopentylethyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 60920511
3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 94764478
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide?
The IUPAC name of 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide (CID 71979281) is 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide is N#Cc1cccc(C(=O)NCCC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide?
The InChIKey is OWKMHWABMLGCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c18-17(19,20)12-23-8-5-13(6-9-23)4-7-22-16(24)15-3-1-2-14(10-15)11-21/h1-3,10,13H,4-9,12H2,(H,22,24).
What are the key properties of 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide?
3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide has a molecular weight of 339.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide is sourced from PubChem (CID 71979281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).