N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate

C8H5ClF6N4O3 — CID 139198794

IUPACN-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate
SMILESO.O=C(Nc1cc(Cl)nc(NC(=O)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C8H3ClF6N4O2.H2O/c9-2-1-3(17-4(20)7(10,11)12)18-6(16-2)19-5(21)8(13,14)15;/h1H,(H2,16,17,18,19,20,21);1H2
InChIKeyFIIPNUVFTULSMX-UHFFFAOYSA-N
MW354.59 g/mol
LogP1.31
Rot. Bonds2

About N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate

N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate (PubChem CID 139198794) has the molecular formula C8H5ClF6N4O3 and a molecular weight of 354.59 g/mol. Its IUPAC name is N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate.

Molecular Properties

Compound NameN-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate
PubChem CID139198794
Molecular FormulaC8H5ClF6N4O3
Molecular Weight354.59 g/mol
Exact Mass354.00
IUPAC NameN-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate
SMILESO.O=C(Nc1cc(Cl)nc(NC(=O)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C8H3ClF6N4O2.H2O/c9-2-1-3(17-4(20)7(10,11)12)18-6(16-2)19-5(21)8(13,14)15;/h1H,(H2,16,17,18,19,20,21);1H2
InChIKeyFIIPNUVFTULSMX-UHFFFAOYSA-N
XLogP1.31
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate?
The IUPAC name of N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate (CID 139198794) is N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate.
What is the SMILES notation for N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate?
The canonical SMILES for N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate is O.O=C(Nc1cc(Cl)nc(NC(=O)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate?
The InChIKey is FIIPNUVFTULSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF6N4O2.H2O/c9-2-1-3(17-4(20)7(10,11)12)18-6(16-2)19-5(21)8(13,14)15;/h1H,(H2,16,17,18,19,20,21);1H2.
What are the key properties of N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate?
N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate has a molecular weight of 354.59 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;hydrate is sourced from PubChem (CID 139198794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).