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

C14H21F3N4O2 — CID 86868075

IUPACN-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)N(C)CCC#N)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-11(13(23)19(2)5-3-4-18)20-6-8-21(9-7-20)12(22)10-14(15,16)17/h11H,3,5-10H2,1-2H3
InChIKeyAVPCFBVWDSVONS-UHFFFAOYSA-N
MW334.34 g/mol
LogP0.84
Rot. Bonds5

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

N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide (PubChem CID 86868075) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide
PubChem CID86868075
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)N(C)CCC#N)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-11(13(23)19(2)5-3-4-18)20-6-8-21(9-7-20)12(22)10-14(15,16)17/h11H,3,5-10H2,1-2H3
InChIKeyAVPCFBVWDSVONS-UHFFFAOYSA-N
XLogP0.84
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 50.84
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-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide (CID 86868075) is N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide is CC(C(=O)N(C)CCC#N)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide?
The InChIKey is AVPCFBVWDSVONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-11(13(23)19(2)5-3-4-18)20-6-8-21(9-7-20)12(22)10-14(15,16)17/h11H,3,5-10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide?
N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide has a molecular weight of 334.34 g/mol, XLogP of 0.84, 5 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-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 86868075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).