2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C19H21F3N4O2 — CID 91892383

IUPAC2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c1
InChIInChI=1S/C19H21F3N4O2/c1-13-4-3-5-15(10-13)28-12-18(27)26-8-6-25(7-9-26)17-11-16(19(20,21)22)23-14(2)24-17/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyKPXLAVZJLPXPGA-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.84
Rot. Bonds4

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

2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91892383) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID91892383
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c1
InChIInChI=1S/C19H21F3N4O2/c1-13-4-3-5-15(10-13)28-12-18(27)26-8-6-25(7-9-26)17-11-16(19(20,21)22)23-14(2)24-17/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyKPXLAVZJLPXPGA-UHFFFAOYSA-N
XLogP2.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91892383) is 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is KPXLAVZJLPXPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-13-4-3-5-15(10-13)28-12-18(27)26-8-6-25(7-9-26)17-11-16(19(20,21)22)23-14(2)24-17/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 394.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91892383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).