1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one

C19H21F3N4O2 — CID 91631639

IUPAC1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1nc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H21F3N4O2/c1-13(28-15-6-4-3-5-7-15)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-14(2)24-17/h3-7,12-13H,8-11H2,1-2H3
InChIKeyBBQDRDOKHBRRJC-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.92
Rot. Bonds4

About 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one

1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 91631639) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID91631639
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1nc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H21F3N4O2/c1-13(28-15-6-4-3-5-7-15)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-14(2)24-17/h3-7,12-13H,8-11H2,1-2H3
InChIKeyBBQDRDOKHBRRJC-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one (CID 91631639) is 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one is Cc1nc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is BBQDRDOKHBRRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-13(28-15-6-4-3-5-7-15)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-14(2)24-17/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 394.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 91631639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).