N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

C14H16F3N5O5 — CID 55421440

IUPACN-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NCC(F)(F)F)c1=O
InChIInChI=1S/C14H16F3N5O5/c1-3-5-20-11(25)21(6-4-2)13(27)22(12(20)26)7-9(23)19-10(24)18-8-14(15,16)17/h3-4H,1-2,5-8H2,(H2,18,19,23,24)
InChIKeyDHLZRDAGHXGZQT-UHFFFAOYSA-N
MW391.31 g/mol
LogP-1.07
Rot. Bonds7

About N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 55421440) has the molecular formula C14H16F3N5O5 and a molecular weight of 391.31 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID55421440
Molecular FormulaC14H16F3N5O5
Molecular Weight391.31 g/mol
Exact Mass391.11
IUPAC NameN-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NCC(F)(F)F)c1=O
InChIInChI=1S/C14H16F3N5O5/c1-3-5-20-11(25)21(6-4-2)13(27)22(12(20)26)7-9(23)19-10(24)18-8-14(15,16)17/h3-4H,1-2,5-8H2,(H2,18,19,23,24)
InChIKeyDHLZRDAGHXGZQT-UHFFFAOYSA-N
XLogP-1.07
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 55421440) is N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.
What is the SMILES notation for N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NCC(F)(F)F)c1=O.
What is the InChIKey of N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is DHLZRDAGHXGZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O5/c1-3-5-20-11(25)21(6-4-2)13(27)22(12(20)26)7-9(23)19-10(24)18-8-14(15,16)17/h3-4H,1-2,5-8H2,(H2,18,19,23,24).
What are the key properties of N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 391.31 g/mol, XLogP of -1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 55421440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).