1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone

C17H18F3N5O — CID 70760220

IUPAC1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCc1cc(C(F)(F)F)nc(N2CCN(C(=O)Cc3cccnc3)CC2)n1
InChIInChI=1S/C17H18F3N5O/c1-12-9-14(17(18,19)20)23-16(22-12)25-7-5-24(6-8-25)15(26)10-13-3-2-4-21-11-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyHTJLKWMZMAZANP-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.09
Rot. Bonds3

About 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone

1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 70760220) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
PubChem CID70760220
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCc1cc(C(F)(F)F)nc(N2CCN(C(=O)Cc3cccnc3)CC2)n1
InChIInChI=1S/C17H18F3N5O/c1-12-9-14(17(18,19)20)23-16(22-12)25-7-5-24(6-8-25)15(26)10-13-3-2-4-21-11-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyHTJLKWMZMAZANP-UHFFFAOYSA-N
XLogP2.09
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 72852959
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70730518
(2-methylpyrazol-3-yl)-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 131943333
1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 56820365
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122333618
2-amino-4-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136662158
2-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]propanoic acid
CID 62691390
2-(4-chlorophenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121032003
2-pyridin-3-yl-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 70736464
1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 44824534
2-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoxaline
CID 155942142
4-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 56906811

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone (CID 70760220) is 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone is Cc1cc(C(F)(F)F)nc(N2CCN(C(=O)Cc3cccnc3)CC2)n1.
What is the InChIKey of 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is HTJLKWMZMAZANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-12-9-14(17(18,19)20)23-16(22-12)25-7-5-24(6-8-25)15(26)10-13-3-2-4-21-11-13/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 365.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 70760220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).