N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide

C13H21F3N4O3 — CID 99627112

IUPACN-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)NC(=O)NCC(F)(F)F)C(C)(C)C1=O
InChIInChI=1S/C13H21F3N4O3/c1-12(2)10(22)19(3)6-7-20(12)5-4-9(21)18-11(23)17-8-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,21,23)
InChIKeyHNAFWQKDQIPEED-UHFFFAOYSA-N
MW338.33 g/mol
LogP0.32
Rot. Bonds4

About N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide

N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide (PubChem CID 99627112) has the molecular formula C13H21F3N4O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide
PubChem CID99627112
Molecular FormulaC13H21F3N4O3
Molecular Weight338.33 g/mol
Exact Mass338.16
IUPAC NameN-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)NC(=O)NCC(F)(F)F)C(C)(C)C1=O
InChIInChI=1S/C13H21F3N4O3/c1-12(2)10(22)19(3)6-7-20(12)5-4-9(21)18-11(23)17-8-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,21,23)
InChIKeyHNAFWQKDQIPEED-UHFFFAOYSA-N
XLogP0.32
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide?
The IUPAC name of N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide (CID 99627112) is N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide.
What is the SMILES notation for N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide?
The canonical SMILES for N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide is CN1CCN(CCC(=O)NC(=O)NCC(F)(F)F)C(C)(C)C1=O.
What is the InChIKey of N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide?
The InChIKey is HNAFWQKDQIPEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O3/c1-12(2)10(22)19(3)6-7-20(12)5-4-9(21)18-11(23)17-8-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,21,23).
What are the key properties of N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide?
N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide has a molecular weight of 338.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethylcarbamoyl)-3-(2,2,4-trimethyl-3-oxopiperazin-1-yl)propanamide is sourced from PubChem (CID 99627112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).