(2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C19H21F3N4O2 — CID 91631617

IUPAC(2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C19H21F3N4O2/c1-3-28-15-7-5-4-6-14(15)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-13(2)24-17/h4-7,12H,3,8-11H2,1-2H3
InChIKeyCKNMPYIFJYHBDO-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.16
Rot. Bonds4

About (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91631617) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91631617
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name(2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C19H21F3N4O2/c1-3-28-15-7-5-4-6-14(15)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-13(2)24-17/h4-7,12H,3,8-11H2,1-2H3
InChIKeyCKNMPYIFJYHBDO-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91631617) is (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is CKNMPYIFJYHBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-3-28-15-7-5-4-6-14(15)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-13(2)24-17/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 394.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91631617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).