(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C18H19F3N4O3 — CID 91892334

IUPAC(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c1OC
InChIInChI=1S/C18H19F3N4O3/c1-27-13-5-3-4-12(16(13)28-2)17(26)25-8-6-24(7-9-25)15-10-14(18(19,20)21)22-11-23-15/h3-5,10-11H,6-9H2,1-2H3
InChIKeyFEBALLYRWPVBNA-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.47
Rot. Bonds4

About (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91892334) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91892334
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c1OC
InChIInChI=1S/C18H19F3N4O3/c1-27-13-5-3-4-12(16(13)28-2)17(26)25-8-6-24(7-9-25)15-10-14(18(19,20)21)22-11-23-15/h3-5,10-11H,6-9H2,1-2H3
InChIKeyFEBALLYRWPVBNA-UHFFFAOYSA-N
XLogP2.47
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892338
(2-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755273
(2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 71799904
(4-chlorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892346
[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 122281039
(2,3-dimethoxyphenyl)-[4-(5-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121137255
(2-methylpyrazol-3-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631552
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
(2,3-dimethoxyphenyl)-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477779
[4-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 91767555
4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 155823188
(2-methoxyphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700331

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91892334) is (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FEBALLYRWPVBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-27-13-5-3-4-12(16(13)28-2)17(26)25-8-6-24(7-9-25)15-10-14(18(19,20)21)22-11-23-15/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 396.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91892334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).