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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Related Compounds

(2R)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2-phenoxypropanamide
CID 99754105
2-(4-chlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759860
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 122348587
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
2-phenoxy-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 71799914
(2-bromophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631610
[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 91631599
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
2-phenoxy-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060337
(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 95114511
1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 16822756
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910

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).