[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

C18H16F3N5O2S — CID 91817846

IUPAC[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESCc1nc(N2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H16F3N5O2S/c1-11-22-15(18(19,20)21)10-16(23-11)25-4-6-26(7-5-25)17(27)12-9-13(28-24-12)14-3-2-8-29-14/h2-3,8-10H,4-7H2,1H3
InChIKeyIFIKYFDKRSSAJZ-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.48
Rot. Bonds3

About [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 91817846) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID91817846
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESCc1nc(N2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H16F3N5O2S/c1-11-22-15(18(19,20)21)10-16(23-11)25-4-6-26(7-5-25)17(27)12-9-13(28-24-12)14-3-2-8-29-14/h2-3,8-10H,4-7H2,1H3
InChIKeyIFIKYFDKRSSAJZ-UHFFFAOYSA-N
XLogP3.48
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (CID 91817846) is [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is Cc1nc(N2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is IFIKYFDKRSSAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-11-22-15(18(19,20)21)10-16(23-11)25-4-6-26(7-5-25)17(27)12-9-13(28-24-12)14-3-2-8-29-14/h2-3,8-10H,4-7H2,1H3.
What are the key properties of [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 423.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 91817846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).