2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C17H16F3N5O3 — CID 47026359

IUPAC2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)Cn3cccc(C(F)(F)F)c3=O)CC2)o1
InChIInChI=1S/C17H16F3N5O3/c1-11-22-13(9-21)16(28-11)24-7-5-23(6-8-24)14(26)10-25-4-2-3-12(15(25)27)17(18,19)20/h2-4H,5-8,10H2,1H3
InChIKeyAHQYKVZYQMIFJJ-UHFFFAOYSA-N
MW395.34 g/mol
LogP1.38
Rot. Bonds3

About 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 47026359) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID47026359
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)Cn3cccc(C(F)(F)F)c3=O)CC2)o1
InChIInChI=1S/C17H16F3N5O3/c1-11-22-13(9-21)16(28-11)24-7-5-23(6-8-24)14(26)10-25-4-2-3-12(15(25)27)17(18,19)20/h2-4H,5-8,10H2,1H3
InChIKeyAHQYKVZYQMIFJJ-UHFFFAOYSA-N
XLogP1.38
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 47026359) is 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)Cn3cccc(C(F)(F)F)c3=O)CC2)o1.
What is the InChIKey of 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is AHQYKVZYQMIFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-11-22-13(9-21)16(28-11)24-7-5-23(6-8-24)14(26)10-25-4-2-3-12(15(25)27)17(18,19)20/h2-4H,5-8,10H2,1H3.
What are the key properties of 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 395.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 47026359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).