(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone

C21H17BrF3N5O — CID 46081681

IUPAC(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C21H17BrF3N5O/c22-17-11-15(12-26-13-17)19(31)29-6-8-30(9-7-29)20-27-5-4-18(28-20)14-2-1-3-16(10-14)21(23,24)25/h1-5,10-13H,6-9H2
InChIKeyANNXWTNEKZOYBT-UHFFFAOYSA-N
MW492.30 g/mol
LogP4.28
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46081681) has the molecular formula C21H17BrF3N5O and a molecular weight of 492.30 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46081681
Molecular FormulaC21H17BrF3N5O
Molecular Weight492.30 g/mol
Exact Mass491.06
IUPAC Name(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C21H17BrF3N5O/c22-17-11-15(12-26-13-17)19(31)29-6-8-30(9-7-29)20-27-5-4-18(28-20)14-2-1-3-16(10-14)21(23,24)25/h1-5,10-13H,6-9H2
InChIKeyANNXWTNEKZOYBT-UHFFFAOYSA-N
XLogP4.28
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 46082093
(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082092
(5-bromo-3-pyridinyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344098
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082145
[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081990
(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
CID 68702242
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46081977
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082049
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
4-pyridin-3-yl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]pyrimidine
CID 163356780

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46081681) is (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1cncc(Br)c1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is ANNXWTNEKZOYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N5O/c22-17-11-15(12-26-13-17)19(31)29-6-8-30(9-7-29)20-27-5-4-18(28-20)14-2-1-3-16(10-14)21(23,24)25/h1-5,10-13H,6-9H2.
What are the key properties of (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 492.30 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46081681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).