1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one

C17H16F4N4O2 — CID 66748435

IUPAC1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one
SMILESO=C1CN(c2cc(OCC(F)(F)F)ncn2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C17H16F4N4O2/c18-13-3-1-12(2-4-13)8-25-6-5-24(9-16(25)26)14-7-15(23-11-22-14)27-10-17(19,20)21/h1-4,7,11H,5-6,8-10H2
InChIKeyGYSXZUMQDWOHSE-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.41
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one

1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one (PubChem CID 66748435) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one
PubChem CID66748435
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one
SMILESO=C1CN(c2cc(OCC(F)(F)F)ncn2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C17H16F4N4O2/c18-13-3-1-12(2-4-13)8-25-6-5-24(9-16(25)26)14-7-15(23-11-22-14)27-10-17(19,20)21/h1-4,7,11H,5-6,8-10H2
InChIKeyGYSXZUMQDWOHSE-UHFFFAOYSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one (CID 66748435) is 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one is O=C1CN(c2cc(OCC(F)(F)F)ncn2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one?
The InChIKey is GYSXZUMQDWOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-13-3-1-12(2-4-13)8-25-6-5-24(9-16(25)26)14-7-15(23-11-22-14)27-10-17(19,20)21/h1-4,7,11H,5-6,8-10H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one?
1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one has a molecular weight of 384.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 66748435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).