1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

C16H17F3N4OS — CID 91892385

IUPAC1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1nc(N2CCN(C(=O)Cc3cccs3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H17F3N4OS/c1-11-20-13(16(17,18)19)10-14(21-11)22-4-6-23(7-5-22)15(24)9-12-3-2-8-25-12/h2-3,8,10H,4-7,9H2,1H3
InChIKeyHZSJLCOIGVQCDL-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.76
Rot. Bonds3

About 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 91892385) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID91892385
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1nc(N2CCN(C(=O)Cc3cccs3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H17F3N4OS/c1-11-20-13(16(17,18)19)10-14(21-11)22-4-6-23(7-5-22)15(24)9-12-3-2-8-25-12/h2-3,8,10H,4-7,9H2,1H3
InChIKeyHZSJLCOIGVQCDL-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 70787649
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
1-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 91631597
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
CID 91631591
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
furan-3-yl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631637
1-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 154581669
2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171993086
(2-bromophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631610
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
CID 110818286
[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 91631599

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 91892385) is 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is Cc1nc(N2CCN(C(=O)Cc3cccs3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is HZSJLCOIGVQCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-11-20-13(16(17,18)19)10-14(21-11)22-4-6-23(7-5-22)15(24)9-12-3-2-8-25-12/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 370.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 91892385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).