(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone

C22H15F7N4O — CID 46082092

IUPAC(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)c(F)cc(F)c1F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C22H15F7N4O/c23-14-11-15(24)19(26)17(18(14)25)20(34)32-6-8-33(9-7-32)21-30-5-4-16(31-21)12-2-1-3-13(10-12)22(27,28)29/h1-5,10-11H,6-9H2
InChIKeyCAMXGUBDVCMXLE-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.68
Rot. Bonds3

About (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone

(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46082092) has the molecular formula C22H15F7N4O and a molecular weight of 484.38 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46082092
Molecular FormulaC22H15F7N4O
Molecular Weight484.38 g/mol
Exact Mass484.11
IUPAC Name(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)c(F)cc(F)c1F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C22H15F7N4O/c23-14-11-15(24)19(26)17(18(14)25)20(34)32-6-8-33(9-7-32)21-30-5-4-16(31-21)12-2-1-3-13(10-12)22(27,28)29/h1-5,10-11H,6-9H2
InChIKeyCAMXGUBDVCMXLE-UHFFFAOYSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 46082093
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081681
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082049
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082145
[2-fluoro-6-(trifluoromethyl)phenyl]-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082241
[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081990
(4-pyrimidin-2-ylpiperazin-1-yl)-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]methanone
CID 134794746
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46081977
4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56696039

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46082092) is (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1c(F)c(F)cc(F)c1F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is CAMXGUBDVCMXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F7N4O/c23-14-11-15(24)19(26)17(18(14)25)20(34)32-6-8-33(9-7-32)21-30-5-4-16(31-21)12-2-1-3-13(10-12)22(27,28)29/h1-5,10-11H,6-9H2.
What are the key properties of (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 484.38 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46082092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).