N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide

C13H21F3N4O — CID 62968403

IUPACN-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
SMILESCN(CCC#N)C(=O)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N4O/c1-18(5-2-4-17)12(21)3-6-19-7-9-20(10-8-19)11-13(14,15)16/h2-3,5-11H2,1H3
InChIKeyQGTGGGBCCLSQRH-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.93
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide

N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide (PubChem CID 62968403) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
PubChem CID62968403
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
SMILESCN(CCC#N)C(=O)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N4O/c1-18(5-2-4-17)12(21)3-6-19-7-9-20(10-8-19)11-13(14,15)16/h2-3,5-11H2,1H3
InChIKeyQGTGGGBCCLSQRH-UHFFFAOYSA-N
XLogP0.93
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide (CID 62968403) is N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide is CN(CCC#N)C(=O)CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?
The InChIKey is QGTGGGBCCLSQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-18(5-2-4-17)12(21)3-6-19-7-9-20(10-8-19)11-13(14,15)16/h2-3,5-11H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?
N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide has a molecular weight of 306.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 62968403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).