(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C18H18F4N4O2 — CID 56650043

IUPAC(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)cc1F
InChIInChI=1S/C18H18F4N4O2/c1-12-2-3-13(8-14(12)19)17(27)26-6-4-25(5-7-26)15-9-16(24-11-23-15)28-10-18(20,21)22/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyQGJPGLJBWDFQAU-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.83
Rot. Bonds4

About (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 56650043) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID56650043
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)cc1F
InChIInChI=1S/C18H18F4N4O2/c1-12-2-3-13(8-14(12)19)17(27)26-6-4-25(5-7-26)15-9-16(24-11-23-15)28-10-18(20,21)22/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyQGJPGLJBWDFQAU-UHFFFAOYSA-N
XLogP2.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 56650043) is (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is QGJPGLJBWDFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-12-2-3-13(8-14(12)19)17(27)26-6-4-25(5-7-26)15-9-16(24-11-23-15)28-10-18(20,21)22/h2-3,8-9,11H,4-7,10H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 398.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56650043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).