(2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

C14H16F6N4O3 — CID 172894959

IUPAC(2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncc(C(=O)N2CCNCC2C(F)(F)F)c(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15F3N4O.C2HF3O2/c1-7-9(5-17-8(2)18-7)11(20)19-4-3-16-6-10(19)12(13,14)15;3-2(4,5)1(6)7/h5,10,16H,3-4,6H2,1-2H3;(H,6,7)
InChIKeyBTPVAGCWRBVYOE-UHFFFAOYSA-N
MW402.30 g/mol
LogP1.70
Rot. Bonds1

About (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

(2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 172894959) has the molecular formula C14H16F6N4O3 and a molecular weight of 402.30 g/mol. Its IUPAC name is (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID172894959
Molecular FormulaC14H16F6N4O3
Molecular Weight402.30 g/mol
Exact Mass402.11
IUPAC Name(2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncc(C(=O)N2CCNCC2C(F)(F)F)c(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15F3N4O.C2HF3O2/c1-7-9(5-17-8(2)18-7)11(20)19-4-3-16-6-10(19)12(13,14)15;3-2(4,5)1(6)7/h5,10,16H,3-4,6H2,1-2H3;(H,6,7)
InChIKeyBTPVAGCWRBVYOE-UHFFFAOYSA-N
XLogP1.70
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 172894959) is (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ncc(C(=O)N2CCNCC2C(F)(F)F)c(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BTPVAGCWRBVYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O.C2HF3O2/c1-7-9(5-17-8(2)18-7)11(20)19-4-3-16-6-10(19)12(13,14)15;3-2(4,5)1(6)7/h5,10,16H,3-4,6H2,1-2H3;(H,6,7).
What are the key properties of (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 402.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172894959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).